3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

C11H9F2N5 — CID 103883605

IUPAC3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1cnc(CNc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H9F2N5/c1-18-6-16-10(17-18)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,6,15H,5H2,1H3
InChIKeyGAJGLRGCJKYKQS-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.58
Rot. Bonds3

About 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (PubChem CID 103883605) has the molecular formula C11H9F2N5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
PubChem CID103883605
Molecular FormulaC11H9F2N5
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1cnc(CNc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H9F2N5/c1-18-6-16-10(17-18)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,6,15H,5H2,1H3
InChIKeyGAJGLRGCJKYKQS-UHFFFAOYSA-N
XLogP1.58
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 113345409
3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 103703159
3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile
CID 81293628
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
CID 133325276
3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 78988272
3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
CID 60609410
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (CID 103883605) is 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is Cn1cnc(CNc2c(F)cc(C#N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The InChIKey is GAJGLRGCJKYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5/c1-18-6-16-10(17-18)5-15-11-8(12)2-7(4-14)3-9(11)13/h2-3,6,15H,5H2,1H3.
What are the key properties of 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile has a molecular weight of 249.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 103883605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).