1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea

C12H11N5O2 — CID 114389178

IUPAC1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nccnn2)c1
InChIInChI=1S/C12H11N5O2/c1-8(18)9-3-2-4-10(7-9)15-12(19)16-11-13-5-6-14-17-11/h2-7H,1H3,(H2,13,15,16,17,19)
InChIKeyHVUPNLAFYXBVSM-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.72
Rot. Bonds3

About 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea

1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea (PubChem CID 114389178) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
PubChem CID114389178
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2nccnn2)c1
InChIInChI=1S/C12H11N5O2/c1-8(18)9-3-2-4-10(7-9)15-12(19)16-11-13-5-6-14-17-11/h2-7H,1H3,(H2,13,15,16,17,19)
InChIKeyHVUPNLAFYXBVSM-UHFFFAOYSA-N
XLogP1.72
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
CID 114388727
1-(3-hydroxyphenyl)-3-pyrimidin-2-ylurea
CID 108895771
1-(3-acetylphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 108991665
[3-(pyrimidin-2-ylcarbamoylamino)phenyl] acetate
CID 108865196
2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388690
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
1-(3-acetylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886351
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea (CID 114389178) is 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea is CC(=O)c1cccc(NC(=O)Nc2nccnn2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea?
The InChIKey is HVUPNLAFYXBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-8(18)9-3-2-4-10(7-9)15-12(19)16-11-13-5-6-14-17-11/h2-7H,1H3,(H2,13,15,16,17,19).
What are the key properties of 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea?
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea has a molecular weight of 257.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea is sourced from PubChem (CID 114389178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).