1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine

C12H14F2N4 — CID 54965620

IUPAC1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1nnc(CNCc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C12H14F2N4/c1-8-16-17-12(18(8)2)7-15-6-9-3-4-10(13)11(14)5-9/h3-5,15H,6-7H2,1-2H3
InChIKeyWQOQPPXXJQUDEZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.69
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 54965620) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID54965620
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1nnc(CNCc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C12H14F2N4/c1-8-16-17-12(18(8)2)7-15-6-9-3-4-10(13)11(14)5-9/h3-5,15H,6-7H2,1-2H3
InChIKeyWQOQPPXXJQUDEZ-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687338
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111324208
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
1-(3-chloro-4-fluorophenyl)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]methanamine
CID 62537628
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
N-[(3,4-difluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664340
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845296

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 54965620) is 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine is Cc1nnc(CNCc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is WQOQPPXXJQUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-8-16-17-12(18(8)2)7-15-6-9-3-4-10(13)11(14)5-9/h3-5,15H,6-7H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 252.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 54965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).