ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate

C15H23N3O2S — CID 79004760

IUPACethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)OCC
InChIInChI=1S/C15H23N3O2S/c1-3-5-12(14(19)20-4-2)21-15-17-16-13(10-6-7-10)18(15)11-8-9-11/h10-12H,3-9H2,1-2H3
InChIKeyRHZYERPQXDJVIG-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate

ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate (PubChem CID 79004760) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
PubChem CID79004760
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nameethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)OCC
InChIInChI=1S/C15H23N3O2S/c1-3-5-12(14(19)20-4-2)21-15-17-16-13(10-6-7-10)18(15)11-8-9-11/h10-12H,3-9H2,1-2H3
InChIKeyRHZYERPQXDJVIG-UHFFFAOYSA-N
XLogP3.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 114242197
ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 64662764
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 40721404
(3R)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 51675581
ethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 9379063
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437
ethyl 2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpentanoate
CID 42805883
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
CID 114370067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The IUPAC name of ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate (CID 79004760) is ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The canonical SMILES for ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate is CCCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
The InChIKey is RHZYERPQXDJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-5-12(14(19)20-4-2)21-15-17-16-13(10-6-7-10)18(15)11-8-9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate?
ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate has a molecular weight of 309.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pentanoate is sourced from PubChem (CID 79004760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).