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

C12H12ClN5 — CID 114125536

IUPAC3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnc(CNCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)7-15-6-10-3-2-9(5-14)4-11(10)13/h2-4,8,15H,6-7H2,1H3
InChIKeyYZJKDQFBOALPSE-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.63
Rot. Bonds4

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

3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 114125536) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID114125536
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnc(CNCc2ccc(C#N)cc2Cl)n1
InChIInChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)7-15-6-10-3-2-9(5-14)4-11(10)13/h2-4,8,15H,6-7H2,1H3
InChIKeyYZJKDQFBOALPSE-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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Related Compounds

3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106371451
3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 102664142
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884449
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (CID 114125536) is 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is Cn1cnc(CNCc2ccc(C#N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is YZJKDQFBOALPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-18-8-16-12(17-18)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-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(1-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-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 114125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).