2-(3-methyl-1,2,4-triazol-4-yl)butanamide

C7H12N4O — CID 142656014

IUPAC2-(3-methyl-1,2,4-triazol-4-yl)butanamide
SMILESCCC(C(N)=O)n1cnnc1C
InChIInChI=1S/C7H12N4O/c1-3-6(7(8)12)11-4-9-10-5(11)2/h4,6H,3H2,1-2H3,(H2,8,12)
InChIKeyWCXRKJUNNGYWML-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.02
Rot. Bonds3

About 2-(3-methyl-1,2,4-triazol-4-yl)butanamide

2-(3-methyl-1,2,4-triazol-4-yl)butanamide (PubChem CID 142656014) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-triazol-4-yl)butanamide
PubChem CID142656014
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-(3-methyl-1,2,4-triazol-4-yl)butanamide
SMILESCCC(C(N)=O)n1cnnc1C
InChIInChI=1S/C7H12N4O/c1-3-6(7(8)12)11-4-9-10-5(11)2/h4,6H,3H2,1-2H3,(H2,8,12)
InChIKeyWCXRKJUNNGYWML-UHFFFAOYSA-N
XLogP0.02
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 2-(3-methyl-1,2,4-triazol-4-yl)butanamide (CID 142656014) is 2-(3-methyl-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 2-(3-methyl-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 2-(3-methyl-1,2,4-triazol-4-yl)butanamide is CCC(C(N)=O)n1cnnc1C.
What is the InChIKey of 2-(3-methyl-1,2,4-triazol-4-yl)butanamide?
The InChIKey is WCXRKJUNNGYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-3-6(7(8)12)11-4-9-10-5(11)2/h4,6H,3H2,1-2H3,(H2,8,12).
What are the key properties of 2-(3-methyl-1,2,4-triazol-4-yl)butanamide?
2-(3-methyl-1,2,4-triazol-4-yl)butanamide has a molecular weight of 168.20 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 142656014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).