3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one

C15H13N3O2 — CID 1481850

IUPAC3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13N3O2/c1-11-16-17-15(19)18(11)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19)
InChIKeyMSWZDEOHWGGYNB-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one

3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 1481850) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID1481850
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H13N3O2/c1-11-16-17-15(19)18(11)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19)
InChIKeyMSWZDEOHWGGYNB-UHFFFAOYSA-N
XLogP2.66
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one (CID 1481850) is 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MSWZDEOHWGGYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-16-17-15(19)18(11)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19).
What are the key properties of 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one?
3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 267.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1481850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).