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

C16H15N3O2 — CID 3485803

IUPAC3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c1-12-17-18-16(20)19(12)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQCZOKVGKYYGFHY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.45
Rot. Bonds4

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

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 3485803) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID3485803
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2/c1-12-17-18-16(20)19(12)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQCZOKVGKYYGFHY-UHFFFAOYSA-N
XLogP2.45
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.45
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-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one (CID 3485803) is 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QCZOKVGKYYGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-17-18-16(20)19(12)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 281.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3485803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).