2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

C11H10FN5 — CID 113345409

IUPAC2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1cnc(CNc2cccc(F)c2C#N)n1
InChIInChI=1S/C11H10FN5/c1-17-7-15-11(16-17)6-14-10-4-2-3-9(12)8(10)5-13/h2-4,7,14H,6H2,1H3
InChIKeyYLOIRLHWUJMJFD-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.44
Rot. Bonds3

About 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (PubChem CID 113345409) has the molecular formula C11H10FN5 and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
PubChem CID113345409
Molecular FormulaC11H10FN5
Molecular Weight231.23 g/mol
Exact Mass231.09
IUPAC Name2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1cnc(CNc2cccc(F)c2C#N)n1
InChIInChI=1S/C11H10FN5/c1-17-7-15-11(16-17)6-14-10-4-2-3-9(12)8(10)5-13/h2-4,7,14H,6H2,1H3
InChIKeyYLOIRLHWUJMJFD-UHFFFAOYSA-N
XLogP1.44
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
CID 22493236
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 9840212
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 22493225
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493367
2-fluoro-6-{[3-(1H-imidazol-1-yl)propyl]amino}benzonitrile
CID 2804809
2-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372551
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
CID 6482019
2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
CID 16458429

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (CID 113345409) is 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is Cn1cnc(CNc2cccc(F)c2C#N)n1.
What is the InChIKey of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The InChIKey is YLOIRLHWUJMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5/c1-17-7-15-11(16-17)6-14-10-4-2-3-9(12)8(10)5-13/h2-4,7,14H,6H2,1H3.
What are the key properties of 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 113345409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).