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

C23H19ClN4O — CID 3637759

IUPAC[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C23H19ClN4O/c1-16-7-9-18(10-8-16)21-26-23(25-15-17-5-3-2-4-6-17)28(27-21)22(29)19-11-13-20(24)14-12-19/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyQRPPWOMMRFFFOU-UHFFFAOYSA-N
MW402.89 g/mol
LogP5.21
Rot. Bonds5

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

[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone (PubChem CID 3637759) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
PubChem CID3637759
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
SMILESCc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C23H19ClN4O/c1-16-7-9-18(10-8-16)21-26-23(25-15-17-5-3-2-4-6-17)28(27-21)22(29)19-11-13-20(24)14-12-19/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyQRPPWOMMRFFFOU-UHFFFAOYSA-N
XLogP5.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone (CID 3637759) is [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone is Cc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is QRPPWOMMRFFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/c1-16-7-9-18(10-8-16)21-26-23(25-15-17-5-3-2-4-6-17)28(27-21)22(29)19-11-13-20(24)14-12-19/h2-14H,15H2,1H3,(H,25,26,27).
What are the key properties of [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 402.89 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 3637759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).