2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one

C16H14ClFN4O — CID 136519875

IUPAC2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCc3ccc(F)c(Cl)c3)cc2)c1=O
InChIInChI=1S/C16H14ClFN4O/c1-21-10-20-22(16(21)23)13-5-3-12(4-6-13)19-9-11-2-7-15(18)14(17)8-11/h2-8,10,19H,9H2,1H3
InChIKeyVHVPPVFDRLSFAA-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one

2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 136519875) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID136519875
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC Name2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCc3ccc(F)c(Cl)c3)cc2)c1=O
InChIInChI=1S/C16H14ClFN4O/c1-21-10-20-22(16(21)23)13-5-3-12(4-6-13)19-9-11-2-7-15(18)14(17)8-11/h2-8,10,19H,9H2,1H3
InChIKeyVHVPPVFDRLSFAA-UHFFFAOYSA-N
XLogP2.98
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one 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

4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one
CID 136519823
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 81146194
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
CID 12898506
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one (CID 136519875) is 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(-c2ccc(NCc3ccc(F)c(Cl)c3)cc2)c1=O.
What is the InChIKey of 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VHVPPVFDRLSFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-21-10-20-22(16(21)23)13-5-3-12(4-6-13)19-9-11-2-7-15(18)14(17)8-11/h2-8,10,19H,9H2,1H3.
What are the key properties of 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one?
2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 332.77 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 136519875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).