5-chloro-1H-1,2,4-triazole-3-carbonitrile

C3HClN4 — CID 70458529

IUPAC5-chloro-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c(Cl)n1
InChIInChI=1S/C3HClN4/c4-3-6-2(1-5)7-8-3/h(H,6,7,8)
InChIKeyFUKJYGTZXVOMEL-UHFFFAOYSA-N
MW128.52 g/mol
LogP0.33
Rot. Bonds

About 5-chloro-1H-1,2,4-triazole-3-carbonitrile

5-chloro-1H-1,2,4-triazole-3-carbonitrile (PubChem CID 70458529) has the molecular formula C3HClN4 and a molecular weight of 128.52 g/mol. Its IUPAC name is 5-chloro-1H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-1H-1,2,4-triazole-3-carbonitrile
PubChem CID70458529
Molecular FormulaC3HClN4
Molecular Weight128.52 g/mol
Exact Mass127.99
IUPAC Name5-chloro-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c(Cl)n1
InChIInChI=1S/C3HClN4/c4-3-6-2(1-5)7-8-3/h(H,6,7,8)
InChIKeyFUKJYGTZXVOMEL-UHFFFAOYSA-N
XLogP0.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.52
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-5-methyl-1H-pyrazole-4-carbonitrile
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6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
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5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
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CID 102229371
CID 102229371
4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57468700
5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
CID 134910023
5-chloro-6-methylsulfanylpyrazine-2,3-dicarbonitrile
CID 12873765
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
4-chloro-2-cyanopyrimidine-5-carbonyl chloride
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7-chloro-1H-indazole-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carbonitrile (CID 70458529) is 5-chloro-1H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-chloro-1H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-chloro-1H-1,2,4-triazole-3-carbonitrile is N#Cc1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-1H-1,2,4-triazole-3-carbonitrile?
The InChIKey is FUKJYGTZXVOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HClN4/c4-3-6-2(1-5)7-8-3/h(H,6,7,8).
What are the key properties of 5-chloro-1H-1,2,4-triazole-3-carbonitrile?
5-chloro-1H-1,2,4-triazole-3-carbonitrile has a molecular weight of 128.52 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 70458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).