4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide

C12H14N4O — CID 957291

IUPAC4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCCc1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4O/c17-11(15-12-13-9-14-16-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,14,15,16,17)
InChIKeyYHOMLBKWRKVVNM-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.77
Rot. Bonds5

About 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide

4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 957291) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID957291
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESO=C(CCCc1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4O/c17-11(15-12-13-9-14-16-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,14,15,16,17)
InChIKeyYHOMLBKWRKVVNM-UHFFFAOYSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 957291) is 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide is O=C(CCCc1ccccc1)Nc1ncn[nH]1.
What is the InChIKey of 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is YHOMLBKWRKVVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c17-11(15-12-13-9-14-16-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,14,15,16,17).
What are the key properties of 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 230.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 957291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).