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5-[1-(3-Methyl-4-nitro-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

5-[1-(3-Methyl-4-nitro-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine - CAS 2054953-87-4

Catalog:	BB051222
Product Name:	5-[1-(3-Methyl-4-nitro-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CAS:	2054953-87-4
Synonyms:	1,3,4-Thiadiazol-2-amine, 5-[1-(3-methyl-4-nitro-1H-pyrazol-1-yl)ethyl]-

Technical Data

Computed Properties

IUPAC Name:	5-[1-(3-methyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
Molecular Weight:	254.27
Molecular Formula:	C8H10N6O2S
Canonical SMILES:	CC1=NN(C=C1[N+](=O)[O-])C(C)C2=NN=C(S2)N
InChI:	InChI=1S/C8H10N6O2S/c1-4-6(14(15)16)3-13(12-4)5(2)7-10-11-8(9)17-7/h3,5H,1-2H3,(H2,9,11)
InChI Key:	DNTAKEHYHSXDEI-UHFFFAOYSA-N
Boiling Point:	469.0±55.0°C at 760 mmHg
Density:	1.8±0.1 g/cm3

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Related Functional Groups

Amines and Anilines

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1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
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2-(Methylamino)benzonitrile
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
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Oxadiazole/Thiadiazole

[163719-81-1]
Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[96898-36-1]
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[18212-20-9]
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Ethyl 5-amino-1,3,4-oxadiazole-2-carboxylate
[938002-50-7]
N-(2-Aminoethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide

Pyrazoles

[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1250876-38-0]
1-Cyclopentyl-1H-pyrazole-3,5-diamine
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.05859476
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	254.05859476
Rotatable Bond Count:	2
Topological Polar Surface Area:	144
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6