1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile

C13H12ClN5 — CID 81150212

IUPAC1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(CNC3CC3)cc2Cl)n1
InChIInChI=1S/C13H12ClN5/c14-11-5-9(7-16-10-2-3-10)1-4-12(11)19-8-17-13(6-15)18-19/h1,4-5,8,10,16H,2-3,7H2
InChIKeySHYGPKRPWFDOTR-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile

1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 81150212) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID81150212
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(CNC3CC3)cc2Cl)n1
InChIInChI=1S/C13H12ClN5/c14-11-5-9(7-16-10-2-3-10)1-4-12(11)19-8-17-13(6-15)18-19/h1,4-5,8,10,16H,2-3,7H2
InChIKeySHYGPKRPWFDOTR-UHFFFAOYSA-N
XLogP2.04
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile (CID 81150212) is 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(CNC3CC3)cc2Cl)n1.
What is the InChIKey of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is SHYGPKRPWFDOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c14-11-5-9(7-16-10-2-3-10)1-4-12(11)19-8-17-13(6-15)18-19/h1,4-5,8,10,16H,2-3,7H2.
What are the key properties of 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 273.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 81150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).