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

C9H14N4O2 — CID 80682025

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H14N4O2/c1-7(14)5-9(15)10-4-3-8-11-6-13(2)12-8/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeyYGQJYTAHPNLRSW-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.55
Rot. Bonds5

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide (PubChem CID 80682025) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
PubChem CID80682025
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H14N4O2/c1-7(14)5-9(15)10-4-3-8-11-6-13(2)12-8/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeyYGQJYTAHPNLRSW-UHFFFAOYSA-N
XLogP-0.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.55
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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Related Compounds

N-propyl-2-(4H-1,2,4-triazol-3-yl)acetamide
CID 3236314
3-ethoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 124209575
4-azepan-1-yl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-oxobutanamide
CID 129610271
2,2,2-trifluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80192647
4,4,4-trifluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 91780856
2,2-difluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 103515853
2,2,3,3-tetrafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 113253852
2,2,3,3,3-pentafluoro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 114038228
2,2,2-trifluoro-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]acetamide
CID 155952017
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 64531750
4-(2-Methyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 67746874
2-(4-ethyl-1,2,4-triazol-3-yl)-N-methylacetamide
CID 68166139

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide (CID 80682025) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCc1ncn(C)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide?
The InChIKey is YGQJYTAHPNLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(14)5-9(15)10-4-3-8-11-6-13(2)12-8/h6H,3-5H2,1-2H3,(H,10,15).
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide has a molecular weight of 210.24 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 80682025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).