3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one

C16H13N3O3 — CID 101037879

IUPAC3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(COc1n[nH]c(=O)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-14(12-7-3-1-4-8-12)11-22-16-18-17-15(21)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)
InChIKeyNOGVYMCVYVHOOA-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.82
Rot. Bonds5

About 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one

3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 101037879) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID101037879
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(COc1n[nH]c(=O)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-14(12-7-3-1-4-8-12)11-22-16-18-17-15(21)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21)
InChIKeyNOGVYMCVYVHOOA-UHFFFAOYSA-N
XLogP1.82
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
2-phenacyloxy-1-phenylethanone
CID 12781821
phenol;2-phenoxy-1-phenylethanone
CID 161484281
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
2-phenacyloxybenzoic acid
CID 23764826
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 143505069
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one
CID 101037883

Frequently Asked Questions

What is the IUPAC name of 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one (CID 101037879) is 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one is O=C(COc1n[nH]c(=O)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is NOGVYMCVYVHOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-14(12-7-3-1-4-8-12)11-22-16-18-17-15(21)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,21).
What are the key properties of 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one?
3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 101037879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).