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

C23H19ClN4O2 — CID 15991341

IUPAC[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-9-11-19(24)12-10-17)27-28(23)22(29)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyUSJFFAVIGMYFEJ-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.91
Rot. Bonds6

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

[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 15991341) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID15991341
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19ClN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-9-11-19(24)12-10-17)27-28(23)22(29)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyUSJFFAVIGMYFEJ-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone (CID 15991341) is [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone is COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is USJFFAVIGMYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-9-11-19(24)12-10-17)27-28(23)22(29)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,26,27).
What are the key properties of [3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone?
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 418.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-phenylmethanone is sourced from PubChem (CID 15991341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).