ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

C16H22N4O2S — CID 95636163

IUPACethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nncn1CCc1ccccn1)C(=O)OCC
InChIInChI=1S/C16H22N4O2S/c1-3-7-14(15(21)22-4-2)23-16-19-18-12-20(16)11-9-13-8-5-6-10-17-13/h5-6,8,10,12,14H,3-4,7,9,11H2,1-2H3/t14-/m1/s1
InChIKeyUFMYCJIBGCRYTL-CQSZACIVSA-N
MW334.45 g/mol
LogP2.74
Rot. Bonds9

About ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (PubChem CID 95636163) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
PubChem CID95636163
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nameethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nncn1CCc1ccccn1)C(=O)OCC
InChIInChI=1S/C16H22N4O2S/c1-3-7-14(15(21)22-4-2)23-16-19-18-12-20(16)11-9-13-8-5-6-10-17-13/h5-6,8,10,12,14H,3-4,7,9,11H2,1-2H3/t14-/m1/s1
InChIKeyUFMYCJIBGCRYTL-CQSZACIVSA-N
XLogP2.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate with MolForge

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Related Compounds

2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42739444
ethyl 2-cyano-4-pyridin-2-ylbutanoate
CID 14942477
2-[2-(3-tert-butyl-1,2,4-triazol-4-yl)ethyl]pyridine
CID 129175051
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl 5-(2-methylpropyl)-1-(2-pyridin-2-ylethyl)pyrazole-3-carboxylate
CID 167877073
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
2-amino-4-pyridin-2-ylbutanamide
CID 64990711
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207549
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (CID 95636163) is ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is CCC[C@@H](Sc1nncn1CCc1ccccn1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The InChIKey is UFMYCJIBGCRYTL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-7-14(15(21)22-4-2)23-16-19-18-12-20(16)11-9-13-8-5-6-10-17-13/h5-6,8,10,12,14H,3-4,7,9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate has a molecular weight of 334.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is sourced from PubChem (CID 95636163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).