N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide

C15H16N4O2 — CID 82747458

IUPACN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide
SMILESCc1ccc(C#CCO)c(NC(=O)CCn2ccnn2)c1
InChIInChI=1S/C15H16N4O2/c1-12-4-5-13(3-2-10-20)14(11-12)17-15(21)6-8-19-9-7-16-18-19/h4-5,7,9,11,20H,6,8,10H2,1H3,(H,17,21)
InChIKeyJPSHBXMKTLAXGT-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.96
Rot. Bonds4

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide (PubChem CID 82747458) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide
PubChem CID82747458
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide
SMILESCc1ccc(C#CCO)c(NC(=O)CCn2ccnn2)c1
InChIInChI=1S/C15H16N4O2/c1-12-4-5-13(3-2-10-20)14(11-12)17-15(21)6-8-19-9-7-16-18-19/h4-5,7,9,11,20H,6,8,10H2,1H3,(H,17,21)
InChIKeyJPSHBXMKTLAXGT-UHFFFAOYSA-N
XLogP0.96
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.96
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

N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
CID 81281009
5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]octanamide
CID 82746747
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 82766739
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]propanamide
CID 82746748
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 114875840
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82766969
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896
N-(2-methyl-5-sulfamoylphenyl)-3-(triazol-1-yl)propanamide
CID 61130686

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide (CID 82747458) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide is Cc1ccc(C#CCO)c(NC(=O)CCn2ccnn2)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide?
The InChIKey is JPSHBXMKTLAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-12-4-5-13(3-2-10-20)14(11-12)17-15(21)6-8-19-9-7-16-18-19/h4-5,7,9,11,20H,6,8,10H2,1H3,(H,17,21).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide has a molecular weight of 284.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 82747458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).