N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide

C12H14N4O2 — CID 47141195

IUPACN-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2cncn2)c(O)c1
InChIInChI=1S/C12H14N4O2/c1-9-2-3-10(11(17)6-9)15-12(18)4-5-16-8-13-7-14-16/h2-3,6-8,17H,4-5H2,1H3,(H,15,18)
InChIKeyLOXKRVZBBRFQLZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds4

About N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide

N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47141195) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47141195
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(NC(=O)CCn2cncn2)c(O)c1
InChIInChI=1S/C12H14N4O2/c1-9-2-3-10(11(17)6-9)15-12(18)4-5-16-8-13-7-14-16/h2-3,6-8,17H,4-5H2,1H3,(H,15,18)
InChIKeyLOXKRVZBBRFQLZ-UHFFFAOYSA-N
XLogP1.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide (CID 47141195) is N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide is Cc1ccc(NC(=O)CCn2cncn2)c(O)c1.
What is the InChIKey of N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is LOXKRVZBBRFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-2-3-10(11(17)6-9)15-12(18)4-5-16-8-13-7-14-16/h2-3,6-8,17H,4-5H2,1H3,(H,15,18).
What are the key properties of N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 246.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylphenyl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47141195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).