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

C17H16ClN3O2 — CID 15510055

IUPAC4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1Cc1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O2/c1-20-17(22)21(16(19-20)23-2)11-12-4-3-5-14(10-12)13-6-8-15(18)9-7-13/h3-10H,11H2,1-2H3
InChIKeyWTCDVKDBYWSHRF-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.96
Rot. Bonds4

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

4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 15510055) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID15510055
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1Cc1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O2/c1-20-17(22)21(16(19-20)23-2)11-12-4-3-5-14(10-12)13-6-8-15(18)9-7-13/h3-10H,11H2,1-2H3
InChIKeyWTCDVKDBYWSHRF-UHFFFAOYSA-N
XLogP2.96
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 15510055) is 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1Cc1cccc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is WTCDVKDBYWSHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-20-17(22)21(16(19-20)23-2)11-12-4-3-5-14(10-12)13-6-8-15(18)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 329.79 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)phenyl]methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15510055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).