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

C13H16N4O2 — CID 71713928

IUPAC3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide
SMILESNC(=O)c1cccc(OCCCCn2cncn2)c1
InChIInChI=1S/C13H16N4O2/c14-13(18)11-4-3-5-12(8-11)19-7-2-1-6-17-10-15-9-16-17/h3-5,8-10H,1-2,6-7H2,(H2,14,18)
InChIKeyQBLPRCXDLUJJPA-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.24
Rot. Bonds7

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

3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide (PubChem CID 71713928) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide.

Molecular Properties

Compound Name3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide
PubChem CID71713928
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide
SMILESNC(=O)c1cccc(OCCCCn2cncn2)c1
InChIInChI=1S/C13H16N4O2/c14-13(18)11-4-3-5-12(8-11)19-7-2-1-6-17-10-15-9-16-17/h3-5,8-10H,1-2,6-7H2,(H2,14,18)
InChIKeyQBLPRCXDLUJJPA-UHFFFAOYSA-N
XLogP1.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.24
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-[4-(1,2,4-triazol-1-yl)butoxy]benzamide?
The IUPAC name of 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide (CID 71713928) is 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide.
What is the SMILES notation for 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide?
The canonical SMILES for 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide is NC(=O)c1cccc(OCCCCn2cncn2)c1.
What is the InChIKey of 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide?
The InChIKey is QBLPRCXDLUJJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-13(18)11-4-3-5-12(8-11)19-7-2-1-6-17-10-15-9-16-17/h3-5,8-10H,1-2,6-7H2,(H2,14,18).
What are the key properties of 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide?
3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide has a molecular weight of 260.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-triazol-1-yl)butoxy]benzamide is sourced from PubChem (CID 71713928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).