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

C21H17ClN4O2 — CID 23612670

IUPAC(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O2/c1-14-4-6-15(7-5-14)13-23-21-24-19(18-3-2-12-28-18)25-26(21)20(27)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyLHGCHRHIUNDJOW-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.80
Rot. Bonds5

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

(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (PubChem CID 23612670) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
PubChem CID23612670
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O2/c1-14-4-6-15(7-5-14)13-23-21-24-19(18-3-2-12-28-18)25-26(21)20(27)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyLHGCHRHIUNDJOW-UHFFFAOYSA-N
XLogP4.80
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (CID 23612670) is (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The InChIKey is LHGCHRHIUNDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-14-4-6-15(7-5-14)13-23-21-24-19(18-3-2-12-28-18)25-26(21)20(27)16-8-10-17(22)11-9-16/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone has a molecular weight of 392.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 23612670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).