3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H27N5O2S — CID 72902830

IUPAC3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCc1nccn1CCc1nc(C2CCCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N5O2S/c1-2-16-19-9-11-22(16)10-7-17-20-18(14-5-3-4-6-14)21-23(17)15-8-12-26(24,25)13-15/h9,11,14-15H,2-8,10,12-13H2,1H3
InChIKeyCCEBUSJSVCNSAR-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.30
Rot. Bonds6

About 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72902830) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72902830
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCc1nccn1CCc1nc(C2CCCC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N5O2S/c1-2-16-19-9-11-22(16)10-7-17-20-18(14-5-3-4-6-14)21-23(17)15-8-12-26(24,25)13-15/h9,11,14-15H,2-8,10,12-13H2,1H3
InChIKeyCCEBUSJSVCNSAR-UHFFFAOYSA-N
XLogP2.30
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole
CID 138386417
(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97456639
1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 97435524
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
CID 154912721
3-[(2-cyclohexylimidazol-1-yl)methyl]thiolane 1,1-dioxide
CID 56865181
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 146043087
1-cyclopentyl-2-(2-ethylimidazol-1-yl)ethanone
CID 115769665
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72928157
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72902830) is 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CCc1nccn1CCc1nc(C2CCCC2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is CCEBUSJSVCNSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-2-16-19-9-11-22(16)10-7-17-20-18(14-5-3-4-6-14)21-23(17)15-8-12-26(24,25)13-15/h9,11,14-15H,2-8,10,12-13H2,1H3.
What are the key properties of 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 377.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72902830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).