1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one

C18H17ClN4O — CID 972144

IUPAC1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O/c1-2-16(24)23-18(20-12-14-10-6-7-11-15(14)19)21-17(22-23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,22)
InChIKeyKJKCXXORWASOSB-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.26
Rot. Bonds5

About 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one

1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 972144) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
PubChem CID972144
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O/c1-2-16(24)23-18(20-12-14-10-6-7-11-15(14)19)21-17(22-23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,22)
InChIKeyKJKCXXORWASOSB-UHFFFAOYSA-N
XLogP4.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-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

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3903946
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3965765
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 4313754
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 5138554
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4544739
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
(2S)-1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
CID 92670064

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one (CID 972144) is 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1Cl.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is KJKCXXORWASOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-2-16(24)23-18(20-12-14-10-6-7-11-15(14)19)21-17(22-23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one?
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 340.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).