2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

C16H14ClFN4 — CID 86783787

IUPAC2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(F)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4/c1-22-10-20-21-16(22)9-19-15-7-6-13(18)8-14(15)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3
InChIKeyNSBNFEXDSKEKGW-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.89
Rot. Bonds4

About 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 86783787) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID86783787
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(F)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN4/c1-22-10-20-21-16(22)9-19-15-7-6-13(18)8-14(15)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3
InChIKeyNSBNFEXDSKEKGW-UHFFFAOYSA-N
XLogP3.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline 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

3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 86788070
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332710
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79525794
3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 81286272
1-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 62118821
4,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazin-2-amine
CID 62869757
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 86783787) is 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1ccc(F)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is NSBNFEXDSKEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c1-22-10-20-21-16(22)9-19-15-7-6-13(18)8-14(15)11-2-4-12(17)5-3-11/h2-8,10,19H,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 316.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 86783787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).