3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide

C12H14N4O2 — CID 71713927

IUPAC3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide
SMILESNC(=O)c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H14N4O2/c13-12(17)10-3-1-4-11(7-10)18-6-2-5-16-9-14-8-15-16/h1,3-4,7-9H,2,5-6H2,(H2,13,17)
InChIKeyHVYPKZBJXGXNOS-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.85
Rot. Bonds6

About 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide

3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide (PubChem CID 71713927) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide.

Molecular Properties

Compound Name3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide
PubChem CID71713927
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide
SMILESNC(=O)c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C12H14N4O2/c13-12(17)10-3-1-4-11(7-10)18-6-2-5-16-9-14-8-15-16/h1,3-4,7-9H,2,5-6H2,(H2,13,17)
InChIKeyHVYPKZBJXGXNOS-UHFFFAOYSA-N
XLogP0.85
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide?
The IUPAC name of 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide (CID 71713927) is 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide.
What is the SMILES notation for 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide?
The canonical SMILES for 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide is NC(=O)c1cccc(OCCCn2cncn2)c1.
What is the InChIKey of 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide?
The InChIKey is HVYPKZBJXGXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-12(17)10-3-1-4-11(7-10)18-6-2-5-16-9-14-8-15-16/h1,3-4,7-9H,2,5-6H2,(H2,13,17).
What are the key properties of 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide?
3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide has a molecular weight of 246.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,4-triazol-1-yl)propoxy]benzamide is sourced from PubChem (CID 71713927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).