3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

C8H12N4O2 — CID 106282693

IUPAC3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
SMILESCC(=O)CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-5(13)3-7(14)11-6(2)8-9-4-10-12-8/h4,6H,3H2,1-2H3,(H,11,14)(H,9,10,12)
InChIKeyCNXSOWLOGRVDDU-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.04
Rot. Bonds4

About 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide (PubChem CID 106282693) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
PubChem CID106282693
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
SMILESCC(=O)CC(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C8H12N4O2/c1-5(13)3-7(14)11-6(2)8-9-4-10-12-8/h4,6H,3H2,1-2H3,(H,11,14)(H,9,10,12)
InChIKeyCNXSOWLOGRVDDU-UHFFFAOYSA-N
XLogP-0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
CID 106741649
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]nonanamide
CID 103722955
6-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexanamide
CID 105056271
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282578
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282665
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The IUPAC name of 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide (CID 106282693) is 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The canonical SMILES for 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide is CC(=O)CC(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide?
The InChIKey is CNXSOWLOGRVDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-5(13)3-7(14)11-6(2)8-9-4-10-12-8/h4,6H,3H2,1-2H3,(H,11,14)(H,9,10,12).
What are the key properties of 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide?
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide has a molecular weight of 196.21 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 106282693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).