1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

C11H10FN5 — CID 55155438

IUPAC1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCNCc1ccc(-n2cnc(C#N)n2)c(F)c1
InChIInChI=1S/C11H10FN5/c1-14-6-8-2-3-10(9(12)4-8)17-7-15-11(5-13)16-17/h2-4,7,14H,6H2,1H3
InChIKeyQGYPIBWLIFQLQK-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.00
Rot. Bonds3

About 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile

1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 55155438) has the molecular formula C11H10FN5 and a molecular weight of 231.23 g/mol. Its IUPAC name is 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID55155438
Molecular FormulaC11H10FN5
Molecular Weight231.23 g/mol
Exact Mass231.09
IUPAC Name1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCNCc1ccc(-n2cnc(C#N)n2)c(F)c1
InChIInChI=1S/C11H10FN5/c1-14-6-8-2-3-10(9(12)4-8)17-7-15-11(5-13)16-17/h2-4,7,14H,6H2,1H3
InChIKeyQGYPIBWLIFQLQK-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(methylaminomethyl)-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80635415
1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile
CID 55157728
1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62950682
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 81150212
1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 64782681
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63078232
1-(4-ethyl-2-fluorophenyl)-3-methyl-1,2,4-triazole
CID 134457989
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
CID 82999507
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80636122
1-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63370379

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile (CID 55155438) is 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is CNCc1ccc(-n2cnc(C#N)n2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QGYPIBWLIFQLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5/c1-14-6-8-2-3-10(9(12)4-8)17-7-15-11(5-13)16-17/h2-4,7,14H,6H2,1H3.
What are the key properties of 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 55155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).