4-butoxy-N-(1,2,4-triazol-4-yl)benzamide

C13H16N4O2 — CID 660181

IUPAC4-butoxy-N-(1,2,4-triazol-4-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C13H16N4O2/c1-2-3-8-19-12-6-4-11(5-7-12)13(18)16-17-9-14-15-10-17/h4-7,9-10H,2-3,8H2,1H3,(H,16,18)
InChIKeyWOHZASLXXMFOEW-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.84
Rot. Bonds6

About 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide

4-butoxy-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 660181) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID660181
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-butoxy-N-(1,2,4-triazol-4-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C13H16N4O2/c1-2-3-8-19-12-6-4-11(5-7-12)13(18)16-17-9-14-15-10-17/h4-7,9-10H,2-3,8H2,1H3,(H,16,18)
InChIKeyWOHZASLXXMFOEW-UHFFFAOYSA-N
XLogP1.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.84
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 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide (CID 660181) is 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide is CCCCOc1ccc(C(=O)Nn2cnnc2)cc1.
What is the InChIKey of 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is WOHZASLXXMFOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-3-8-19-12-6-4-11(5-7-12)13(18)16-17-9-14-15-10-17/h4-7,9-10H,2-3,8H2,1H3,(H,16,18).
What are the key properties of 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide?
4-butoxy-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 260.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 660181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).