N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

C12H14N4O2 — CID 54904159

IUPACN-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1cccc(O)c1)n1cncn1
InChIInChI=1S/C12H14N4O2/c1-9(16-8-13-7-15-16)12(18)14-6-10-3-2-4-11(17)5-10/h2-5,7-9,17H,6H2,1H3,(H,14,18)
InChIKeyOBJVGRIQYQZWJM-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.86
Rot. Bonds4

About N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 54904159) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID54904159
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1cccc(O)c1)n1cncn1
InChIInChI=1S/C12H14N4O2/c1-9(16-8-13-7-15-16)12(18)14-6-10-3-2-4-11(17)5-10/h2-5,7-9,17H,6H2,1H3,(H,14,18)
InChIKeyOBJVGRIQYQZWJM-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 54904159) is N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCc1cccc(O)c1)n1cncn1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OBJVGRIQYQZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(16-8-13-7-15-16)12(18)14-6-10-3-2-4-11(17)5-10/h2-5,7-9,17H,6H2,1H3,(H,14,18).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 246.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 54904159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).