N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide

C8H12N4O2 — CID 61004110

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1nncn1C
InChIInChI=1S/C8H12N4O2/c1-6(13)3-8(14)9-4-7-11-10-5-12(7)2/h5H,3-4H2,1-2H3,(H,9,14)
InChIKeyVOQHEOWIAUPAGZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.59
Rot. Bonds4

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide (PubChem CID 61004110) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
PubChem CID61004110
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1nncn1C
InChIInChI=1S/C8H12N4O2/c1-6(13)3-8(14)9-4-7-11-10-5-12(7)2/h5H,3-4H2,1-2H3,(H,9,14)
InChIKeyVOQHEOWIAUPAGZ-UHFFFAOYSA-N
XLogP-0.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide (CID 61004110) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1nncn1C.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide?
The InChIKey is VOQHEOWIAUPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-6(13)3-8(14)9-4-7-11-10-5-12(7)2/h5H,3-4H2,1-2H3,(H,9,14).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide has a molecular weight of 196.21 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide is sourced from PubChem (CID 61004110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).