1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile

C6H7ClN4 — CID 62951995

IUPAC1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCCCl)n1
InChIInChI=1S/C6H7ClN4/c7-2-1-3-11-5-9-6(4-8)10-11/h5H,1-3H2
InChIKeySRQNLNUDOWYMBW-UHFFFAOYSA-N
MW170.60 g/mol
LogP0.78
Rot. Bonds3

About 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile

1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62951995) has the molecular formula C6H7ClN4 and a molecular weight of 170.60 g/mol. Its IUPAC name is 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62951995
Molecular FormulaC6H7ClN4
Molecular Weight170.60 g/mol
Exact Mass170.04
IUPAC Name1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCCCl)n1
InChIInChI=1S/C6H7ClN4/c7-2-1-3-11-5-9-6(4-8)10-11/h5H,1-3H2
InChIKeySRQNLNUDOWYMBW-UHFFFAOYSA-N
XLogP0.78
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile (CID 62951995) is 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCCCl)n1.
What is the InChIKey of 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is SRQNLNUDOWYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN4/c7-2-1-3-11-5-9-6(4-8)10-11/h5H,1-3H2.
What are the key properties of 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile?
1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 170.60 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).