3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C21H24ClN3S2 — CID 7906266

IUPAC3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3S2/c1-15(18-11-5-6-12-19(18)22)27-21-24-23-20(14-17-10-7-13-26-17)25(21)16-8-3-2-4-9-16/h5-7,10-13,15-16H,2-4,8-9,14H2,1H3/t15-/m0/s1
InChIKeyFWOLJBADUWSHAI-HNNXBMFYSA-N
MW418.03 g/mol
LogP6.94
Rot. Bonds6

About 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 7906266) has the molecular formula C21H24ClN3S2 and a molecular weight of 418.03 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID7906266
Molecular FormulaC21H24ClN3S2
Molecular Weight418.03 g/mol
Exact Mass417.11
IUPAC Name3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESC[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3S2/c1-15(18-11-5-6-12-19(18)22)27-21-24-23-20(14-17-10-7-13-26-17)25(21)16-8-3-2-4-9-16/h5-7,10-13,15-16H,2-4,8-9,14H2,1H3/t15-/m0/s1
InChIKeyFWOLJBADUWSHAI-HNNXBMFYSA-N
XLogP6.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 42955594
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 4815169
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962648
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962661
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
(2S)-N-(5-chloro-2-pyridinyl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25351522
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 55988146
5-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47020773
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 7906266) is 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1Cl.
What is the InChIKey of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is FWOLJBADUWSHAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClN3S2/c1-15(18-11-5-6-12-19(18)22)27-21-24-23-20(14-17-10-7-13-26-17)25(21)16-8-3-2-4-9-16/h5-7,10-13,15-16H,2-4,8-9,14H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 418.03 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 7906266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).