3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide

C13H10N4O2 — CID 114389074

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1cccc(C#CCO)c1
InChIInChI=1S/C13H10N4O2/c18-8-2-4-10-3-1-5-11(9-10)12(19)16-13-14-6-7-15-17-13/h1,3,5-7,9,18H,8H2,(H,14,16,17,19)
InChIKeyIXZYVEASDOJQQA-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.47
Rot. Bonds2

About 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide

3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114389074) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114389074
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1cccc(C#CCO)c1
InChIInChI=1S/C13H10N4O2/c18-8-2-4-10-3-1-5-11(9-10)12(19)16-13-14-6-7-15-17-13/h1,3,5-7,9,18H,8H2,(H,14,16,17,19)
InChIKeyIXZYVEASDOJQQA-UHFFFAOYSA-N
XLogP0.47
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389091
4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389040
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 107523295
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 107642805
N-(2,4-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60817647
N-(2,5-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60815889
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036
3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114389062
N-(2,4-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816968
3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
CID 60817360

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (CID 114389074) is 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is O=C(Nc1nccnn1)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is IXZYVEASDOJQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-8-2-4-10-3-1-5-11(9-10)12(19)16-13-14-6-7-15-17-13/h1,3,5-7,9,18H,8H2,(H,14,16,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 254.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114389074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).