3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile

C12H12ClN5 — CID 102664408

IUPAC3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnnc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN5/c1-18-8-16-17-12(18)7-15-6-10-3-2-9(5-14)4-11(10)13/h2-4,8,15H,6-7H2,1H3
InChIKeyIIXRMGQRRBBTQA-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.63
Rot. Bonds4

About 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile

3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 102664408) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID102664408
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnnc1CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN5/c1-18-8-16-17-12(18)7-15-6-10-3-2-9(5-14)4-11(10)13/h2-4,8,15H,6-7H2,1H3
InChIKeyIIXRMGQRRBBTQA-UHFFFAOYSA-N
XLogP1.63
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (CID 102664408) is 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is Cn1cnnc1CNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is IIXRMGQRRBBTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-18-8-16-17-12(18)7-15-6-10-3-2-9(5-14)4-11(10)13/h2-4,8,15H,6-7H2,1H3.
What are the key properties of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 261.72 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).