4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide

C12H12N4O2 — CID 2993124

IUPAC4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESC=CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c1-2-7-18-10-5-3-9(4-6-10)11(17)15-12-13-8-14-16-12/h2-6,8H,1,7H2,(H2,13,14,15,16,17)
InChIKeyKJDXNWBNELPEAI-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.62
Rot. Bonds5

About 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide

4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 2993124) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID2993124
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESC=CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c1-2-7-18-10-5-3-9(4-6-10)11(17)15-12-13-8-14-16-12/h2-6,8H,1,7H2,(H2,13,14,15,16,17)
InChIKeyKJDXNWBNELPEAI-UHFFFAOYSA-N
XLogP1.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 888323
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
4-methoxy-N-(2-propyltetrazol-5-yl)benzamide
CID 900454
4-ethoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 590988
4-ethoxy-N-(2-ethyl-2H-tetrazol-5-yl)benzamide
CID 654362
(3-Amino-[1,2,4]triazol-4-yl)-(4-ethoxy-phenyl)-methanone
CID 891558
(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
3-(allyloxy)-N-4H-1,2,4-triazol-3-ylbenzamide
CID 2995099
3-isopropoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 6458685

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 2993124) is 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide is C=CCOc1ccc(C(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is KJDXNWBNELPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-7-18-10-5-3-9(4-6-10)11(17)15-12-13-8-14-16-12/h2-6,8H,1,7H2,(H2,13,14,15,16,17).
What are the key properties of 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 244.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 2993124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).