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

C15H14N4O2 — CID 114389062

IUPAC3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccnn2)cc1C#CCCO
InChIInChI=1S/C15H14N4O2/c1-11-5-6-13(10-12(11)4-2-3-9-20)14(21)18-15-16-7-8-17-19-15/h5-8,10,20H,3,9H2,1H3,(H,16,18,19,21)
InChIKeyPBRJOQPRRMEWKV-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.17
Rot. Bonds3

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

3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114389062) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114389062
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccnn2)cc1C#CCCO
InChIInChI=1S/C15H14N4O2/c1-11-5-6-13(10-12(11)4-2-3-9-20)14(21)18-15-16-7-8-17-19-15/h5-8,10,20H,3,9H2,1H3,(H,16,18,19,21)
InChIKeyPBRJOQPRRMEWKV-UHFFFAOYSA-N
XLogP1.17
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.17
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

4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389040
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
3-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-4-methylbenzamide
CID 81458928
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389074
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 63334275
3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389091
4-(propylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389488
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)pyridine-2-carboxamide
CID 107523295
4-(methylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389539
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
3-amino-4-ethoxy-N-(1,2,4-triazin-3-yl)benzamide
CID 114386749

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide (CID 114389062) is 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide is Cc1ccc(C(=O)Nc2nccnn2)cc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is PBRJOQPRRMEWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-11-5-6-13(10-12(11)4-2-3-9-20)14(21)18-15-16-7-8-17-19-15/h5-8,10,20H,3,9H2,1H3,(H,16,18,19,21).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide?
3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 282.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-4-methyl-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114389062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).