4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C18H27N3OS2 — CID 78762699

IUPAC4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)OCCSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C18H27N3OS2/c1-14(2)22-10-12-24-18-20-19-17(13-16-9-6-11-23-16)21(18)15-7-4-3-5-8-15/h6,9,11,14-15H,3-5,7-8,10,12-13H2,1-2H3
InChIKeyLRESHQTXTYYGFC-UHFFFAOYSA-N
MW365.57 g/mol
LogP4.95
Rot. Bonds8

About 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 78762699) has the molecular formula C18H27N3OS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID78762699
Molecular FormulaC18H27N3OS2
Molecular Weight365.57 g/mol
Exact Mass365.16
IUPAC Name4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)OCCSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C18H27N3OS2/c1-14(2)22-10-12-24-18-20-19-17(13-16-9-6-11-23-16)21(18)15-7-4-3-5-8-15/h6,9,11,14-15H,3-5,7-8,10,12-13H2,1-2H3
InChIKeyLRESHQTXTYYGFC-UHFFFAOYSA-N
XLogP4.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7906266
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2623494
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40684509
3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate
CID 71876032

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 78762699) is 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is CC(C)OCCSc1nnc(Cc2cccs2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is LRESHQTXTYYGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS2/c1-14(2)22-10-12-24-18-20-19-17(13-16-9-6-11-23-16)21(18)15-7-4-3-5-8-15/h6,9,11,14-15H,3-5,7-8,10,12-13H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 365.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 78762699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).