4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide

C12H14N4O2 — CID 2111445

IUPAC4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(CCCOc1ccccc1)Nn1cnnc1
InChIInChI=1S/C12H14N4O2/c17-12(15-16-9-13-14-10-16)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,17)
InChIKeyHYJRHQDIWOJKKQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.21
Rot. Bonds6

About 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide

4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide (PubChem CID 2111445) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide
PubChem CID2111445
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(CCCOc1ccccc1)Nn1cnnc1
InChIInChI=1S/C12H14N4O2/c17-12(15-16-9-13-14-10-16)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,17)
InChIKeyHYJRHQDIWOJKKQ-UHFFFAOYSA-N
XLogP1.21
TPSA69.04 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 ≤ 51.21
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-phenoxy-N-(1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide (CID 2111445) is 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide is O=C(CCCOc1ccccc1)Nn1cnnc1.
What is the InChIKey of 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide?
The InChIKey is HYJRHQDIWOJKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(15-16-9-13-14-10-16)7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,17).
What are the key properties of 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide?
4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide has a molecular weight of 246.27 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 2111445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).