Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate - CAS 1823842-92-7

Catalog:	BB052508
Product Name:	Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
CAS:	1823842-92-7
Synonyms:	Ethyl4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate

Technical Data

Computed Properties

IUPAC Name:	ethyl 4-(5-chloro-1,2,4-triazol-1-yl)butanoate
Molecular Weight:	217.65
Molecular Formula:	C8H12ClN3O2
Canonical SMILES:	CCOC(=O)CCCN1C(=NC=N1)Cl
InChI:	InChI=1S/C8H12ClN3O2/c1-2-14-7(13)4-3-5-12-8(9)10-6-11-12/h6H,2-5H2,1H3
InChI Key:	CAGNSSIYTVRVBO-UHFFFAOYSA-N

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[111-85-3]
1-Chlorooctane

Oxygen Compounds

[52378-69-5]
Diethyl trans-cinnamylphosphonate
[5896-75-3]
(Z)-N-(4-Phenylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
[1263034-11-2]
[(2-Azido-3-hexadecoxypropoxy)-diphenylmethyl]benzene
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[5333-45-9]
1,2,3,5-Tetramethoxybenzene
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

Triazole/Tetrazole

[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[4928-88-5]
Methyl-1H-1,2,4-triazole-3-carboxylate
[106535-16-4]
Methyl-2-(1H-1,2,4-triazole-1-yl) acetate

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.0618043
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.0618043
Rotatable Bond Count:	6
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4