2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

C23H20ClN3O2 — CID 5135513

IUPAC2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-17-25-26(15-18-7-9-20(24)10-8-18)23(28)27(17)21-11-13-22(14-12-21)29-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3
InChIKeyKUXKUXXJPIZWIB-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.62
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one

2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (PubChem CID 5135513) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
PubChem CID5135513
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-17-25-26(15-18-7-9-20(24)10-8-18)23(28)27(17)21-11-13-22(14-12-21)29-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3
InChIKeyKUXKUXXJPIZWIB-UHFFFAOYSA-N
XLogP4.62
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one (CID 5135513) is 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is KUXKUXXJPIZWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-17-25-26(15-18-7-9-20(24)10-8-18)23(28)27(17)21-11-13-22(14-12-21)29-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one?
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 405.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 5135513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).