ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate

C12H19N3O3 — CID 112744630

IUPACethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCn1ncnc1CC(=O)CCC(=O)OCC
InChIInChI=1S/C12H19N3O3/c1-3-7-15-11(13-9-14-15)8-10(16)5-6-12(17)18-4-2/h9H,3-8H2,1-2H3
InChIKeyMIHLNRUTTJRSEP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.14
Rot. Bonds8

About ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate

ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 112744630) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
PubChem CID112744630
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCn1ncnc1CC(=O)CCC(=O)OCC
InChIInChI=1S/C12H19N3O3/c1-3-7-15-11(13-9-14-15)8-10(16)5-6-12(17)18-4-2/h9H,3-8H2,1-2H3
InChIKeyMIHLNRUTTJRSEP-UHFFFAOYSA-N
XLogP1.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate (CID 112744630) is ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate is CCCn1ncnc1CC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is MIHLNRUTTJRSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-7-15-11(13-9-14-15)8-10(16)5-6-12(17)18-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate?
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 253.30 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 112744630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).