[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate

C11H10N4O3 — CID 743761

IUPAC[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C11H10N4O3/c1-8(16)18-10-4-2-9(3-5-10)11(17)14-15-6-12-13-7-15/h2-7H,1H3,(H,14,17)
InChIKeyHRYMCLQUMLJVKG-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.59
Rot. Bonds3

About [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate

[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate (PubChem CID 743761) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate
PubChem CID743761
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C11H10N4O3/c1-8(16)18-10-4-2-9(3-5-10)11(17)14-15-6-12-13-7-15/h2-7H,1H3,(H,14,17)
InChIKeyHRYMCLQUMLJVKG-UHFFFAOYSA-N
XLogP0.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 748724
4-isobutoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 2993321
3,4-diethoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 3156035
4-butoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 660181
3-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814685
4-ethoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 590988
(3-Amino-[1,2,4]triazol-4-yl)-(4-ethoxy-phenyl)-methanone
CID 891558
2,4-dimethoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 936109
(3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-methanone
CID 2938648
1-(4-methoxybenzoyl)-1H-1,2,4-triazol-3-amine
CID 3235777
N'-(2-{3-nitro-1H-1,2,4-triazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 6079782
4-(difluoromethoxy)-3-methoxy-N-(1,2,4-triazol-4-yl)benzamide
CID 2312302

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate?
The IUPAC name of [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate (CID 743761) is [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate?
The canonical SMILES for [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nn2cnnc2)cc1.
What is the InChIKey of [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate?
The InChIKey is HRYMCLQUMLJVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-8(16)18-10-4-2-9(3-5-10)11(17)14-15-6-12-13-7-15/h2-7H,1H3,(H,14,17).
What are the key properties of [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate?
[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate has a molecular weight of 246.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-4-ylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 743761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).