ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate

C14H21N3O3 — CID 90130861

IUPACethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nnc(CCC(C)=O)n1C1CC1
InChIInChI=1S/C14H21N3O3/c1-3-20-14(19)9-8-13-16-15-12(7-4-10(2)18)17(13)11-5-6-11/h11H,3-9H2,1-2H3
InChIKeyOVVSBFLVJQSESN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds8

About ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate

ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate (PubChem CID 90130861) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate
PubChem CID90130861
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nnc(CCC(C)=O)n1C1CC1
InChIInChI=1S/C14H21N3O3/c1-3-20-14(19)9-8-13-16-15-12(7-4-10(2)18)17(13)11-5-6-11/h11H,3-9H2,1-2H3
InChIKeyOVVSBFLVJQSESN-UHFFFAOYSA-N
XLogP1.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(dimethyl-4H-1,2,4-triazol-3-yl)propanoate
CID 135395089
3-[4-Cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
CID 121340213
ethyl (3R,4R)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-methylpyrrolidine-3-carboxylate
CID 121340224
4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate
CID 121340271
Ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]acetate
CID 121340272
3-(4-Cyclopentyl-5-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 61362973
3-(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 61378419
2-[(4-Cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 61378618
Ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
CID 79471297
Ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471414
Ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471415
Ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471517

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate (CID 90130861) is ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate is CCOC(=O)CCc1nnc(CCC(C)=O)n1C1CC1.
What is the InChIKey of ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate?
The InChIKey is OVVSBFLVJQSESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-20-14(19)9-8-13-16-15-12(7-4-10(2)18)17(13)11-5-6-11/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate?
ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 90130861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).