3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate

C9H13N3O3 — CID 139677571

IUPAC3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCn1cncn1
InChIInChI=1S/C9H13N3O3/c1-8(13)5-9(14)15-4-2-3-12-7-10-6-11-12/h6-7H,2-5H2,1H3
InChIKeyRQXIKAPCTWTOCB-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.19
Rot. Bonds6

About 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate

3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate (PubChem CID 139677571) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
PubChem CID139677571
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCn1cncn1
InChIInChI=1S/C9H13N3O3/c1-8(13)5-9(14)15-4-2-3-12-7-10-6-11-12/h6-7H,2-5H2,1H3
InChIKeyRQXIKAPCTWTOCB-UHFFFAOYSA-N
XLogP0.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
CID 140993818
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
[bis(3-methyldioxiran-3-yl)-[3-(1,2,4-triazol-1-yl)propyl]silyl] acetate
CID 59630478
methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
CID 43423421
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate?
The IUPAC name of 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate (CID 139677571) is 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate is CC(=O)CC(=O)OCCCn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate?
The InChIKey is RQXIKAPCTWTOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-8(13)5-9(14)15-4-2-3-12-7-10-6-11-12/h6-7H,2-5H2,1H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate?
3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate has a molecular weight of 211.22 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate is sourced from PubChem (CID 139677571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).