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

C17H16ClN3O2 — CID 3698312

IUPAC2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C17H16ClN3O2/c1-12-19-20(11-13-6-8-14(18)9-7-13)17(22)21(12)15-4-3-5-16(10-15)23-2/h3-10H,11H2,1-2H3
InChIKeyHKBMAWZHQLUZFA-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.05
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3698312) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3698312
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C17H16ClN3O2/c1-12-19-20(11-13-6-8-14(18)9-7-13)17(22)21(12)15-4-3-5-16(10-15)23-2/h3-10H,11H2,1-2H3
InChIKeyHKBMAWZHQLUZFA-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 3698312) is 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1cccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is HKBMAWZHQLUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-12-19-20(11-13-6-8-14(18)9-7-13)17(22)21(12)15-4-3-5-16(10-15)23-2/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 329.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3698312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).