[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C24H21ClN4O3 — CID 22332266

IUPAC[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C24H21ClN4O3/c1-31-19-13-7-16(8-14-19)15-26-24-27-22(17-9-11-18(25)12-10-17)28-29(24)23(30)20-5-3-4-6-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,27,28)
InChIKeySCYXDFIKKVQCBM-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.92
Rot. Bonds7

About [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 22332266) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID22332266
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C24H21ClN4O3/c1-31-19-13-7-16(8-14-19)15-26-24-27-22(17-9-11-18(25)12-10-17)28-29(24)23(30)20-5-3-4-6-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,27,28)
InChIKeySCYXDFIKKVQCBM-UHFFFAOYSA-N
XLogP4.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxypropan-1-one
CID 3458743
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4299952
3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5041690

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 22332266) is [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2OC)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is SCYXDFIKKVQCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-31-19-13-7-16(8-14-19)15-26-24-27-22(17-9-11-18(25)12-10-17)28-29(24)23(30)20-5-3-4-6-21(20)32-2/h3-14H,15H2,1-2H3,(H,26,27,28).
What are the key properties of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 448.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 22332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).