1-phenyl-1,2,4-triazinan-3-one

C9H11N3O — CID 10130205

IUPAC1-phenyl-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2ccccc2)N1
InChIInChI=1S/C9H11N3O/c13-9-10-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,13)
InChIKeyPBAAMDZDOAGGRJ-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.72
Rot. Bonds1

About 1-phenyl-1,2,4-triazinan-3-one

1-phenyl-1,2,4-triazinan-3-one (PubChem CID 10130205) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-phenyl-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-phenyl-1,2,4-triazinan-3-one
PubChem CID10130205
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-phenyl-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2ccccc2)N1
InChIInChI=1S/C9H11N3O/c13-9-10-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,13)
InChIKeyPBAAMDZDOAGGRJ-UHFFFAOYSA-N
XLogP0.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
1,1-Dimethyl-4-phenylsemicarbazide
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N-(4-fluorophenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 4189582
N-(2-fluorophenyl)-N'-[2-(1-piperidinyl)ethyl]urea
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1-Phenyl-3-[2-(piperidin-1-yl)ethyl]urea
CID 1247194
1,1-Diethyl-4-phenylsemicarbazide
CID 552344
4,4'-Hexamethylenebis(1-phenylsemicarbazide)
CID 493595
4-methyl-N-phenylpiperazine-1-carboxamide
CID 762797
4-(4-Fluorophenyl)piperazine-1-carboxamide
CID 851859
N-(3-fluorophenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6465724

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1,2,4-triazinan-3-one?
The IUPAC name of 1-phenyl-1,2,4-triazinan-3-one (CID 10130205) is 1-phenyl-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-phenyl-1,2,4-triazinan-3-one?
The canonical SMILES for 1-phenyl-1,2,4-triazinan-3-one is O=C1NCCN(c2ccccc2)N1.
What is the InChIKey of 1-phenyl-1,2,4-triazinan-3-one?
The InChIKey is PBAAMDZDOAGGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-9-10-6-7-12(11-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,13).
What are the key properties of 1-phenyl-1,2,4-triazinan-3-one?
1-phenyl-1,2,4-triazinan-3-one has a molecular weight of 177.21 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1,2,4-triazinan-3-one is sourced from PubChem (CID 10130205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).