2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone

C23H20ClN5O — CID 7337546

IUPAC2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN5O/c1-16-4-6-18(7-5-16)14-26-23-27-22(19-3-2-12-25-15-19)28-29(23)21(30)13-17-8-10-20(24)11-9-17/h2-12,15H,13-14H2,1H3,(H,26,27,28)
InChIKeyKMFOSHZHLXZLBC-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone

2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (PubChem CID 7337546) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
PubChem CID7337546
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN5O/c1-16-4-6-18(7-5-16)14-26-23-27-22(19-3-2-12-25-15-19)28-29(23)21(30)13-17-8-10-20(24)11-9-17/h2-12,15H,13-14H2,1H3,(H,26,27,28)
InChIKeyKMFOSHZHLXZLBC-UHFFFAOYSA-N
XLogP4.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (CID 7337546) is 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is Cc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is KMFOSHZHLXZLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-16-4-6-18(7-5-16)14-26-23-27-22(19-3-2-12-25-15-19)28-29(23)21(30)13-17-8-10-20(24)11-9-17/h2-12,15H,13-14H2,1H3,(H,26,27,28).
What are the key properties of 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 417.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 7337546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).