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

C14H12N4O2 — CID 114389040

IUPAC4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H12N4O2/c19-10-2-1-3-11-4-6-12(7-5-11)13(20)17-14-15-8-9-16-18-14/h4-9,19H,2,10H2,(H,15,17,18,20)
InChIKeySGTLKKOSTARKSS-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.86
Rot. Bonds3

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

4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114389040) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114389040
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESO=C(Nc1nccnn1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H12N4O2/c19-10-2-1-3-11-4-6-12(7-5-11)13(20)17-14-15-8-9-16-18-14/h4-9,19H,2,10H2,(H,15,17,18,20)
InChIKeySGTLKKOSTARKSS-UHFFFAOYSA-N
XLogP0.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.86
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-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114389062
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036
4-cyano-N-(1,2,4-triazin-3-yl)benzamide
CID 113242350
4-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzamide
CID 60817307
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389074
3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389091
4-hydroxy-N-[4-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60803521
4-(methylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389539
N-(3-fluoro-4-pyridinyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 107595297
4-(propylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389488
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (CID 114389040) is 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is O=C(Nc1nccnn1)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is SGTLKKOSTARKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-10-2-1-3-11-4-6-12(7-5-11)13(20)17-14-15-8-9-16-18-14/h4-9,19H,2,10H2,(H,15,17,18,20).
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 268.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114389040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).