5-Chloro-3-(methylthio)-1H-1,2,4-triazole - CAS 51108-40-8

Catalog:	BB027329
Product Name:	5-Chloro-3-(methylthio)-1H-1,2,4-triazole
CAS:	51108-40-8
Synonyms:	5-chloro-3-(methylthio)-1H-1,2,4-triazole; 5-chloro-3-methylsulfanyl-1H-1,2,4-triazole

Technical Data

Computed Properties

IUPAC Name:	5-chloro-3-methylsulfanyl-1H-1,2,4-triazole
Description:	5-Chloro-3-(methylthio)-1H-1,2,4-triazole (CAS# 51108-40-8) is a useful research chemical.
Molecular Weight:	149.60
Molecular Formula:	C3H4ClN3S
Canonical SMILES:	CSC1=NNC(=N1)Cl
InChI:	InChI=1S/C3H4ClN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChI Key:	OHSLSIPPSDHLTR-UHFFFAOYSA-N
Boiling Point:	344.7 °C at 760 mmHg
Density:	1.54 g/cm³
MDL:	MFCD13188613
LogP:	1.18000

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Related Functional Groups

Triazole/Tetrazole

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5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
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5-(4-Methoxyphenyl)-2H-tetrazole
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823829-53-3]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)propanoate
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Methyl-2-(1H-1,2,4-triazole-1-yl) acetate

Complexity:	80.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.981446
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	148.981446
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8