1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol

C20H28ClN3O2S — CID 112796213

IUPAC1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C20H28ClN3O2S/c1-14(2)11-26-12-16(25)13-27-20-23-22-19(17-9-5-6-10-18(17)21)24(20)15-7-3-4-8-15/h5-6,9-10,14-16,25H,3-4,7-8,11-13H2,1-2H3
InChIKeyDUCDJUDMJGPFLF-UHFFFAOYSA-N
MW409.98 g/mol
LogP4.84
Rot. Bonds9

About 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol

1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 112796213) has the molecular formula C20H28ClN3O2S and a molecular weight of 409.98 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
PubChem CID112796213
Molecular FormulaC20H28ClN3O2S
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC Name1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C20H28ClN3O2S/c1-14(2)11-26-12-16(25)13-27-20-23-22-19(17-9-5-6-10-18(17)21)24(20)15-7-3-4-8-15/h5-6,9-10,14-16,25H,3-4,7-8,11-13H2,1-2H3
InChIKeyDUCDJUDMJGPFLF-UHFFFAOYSA-N
XLogP4.84
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol with MolForge

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Related Compounds

3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 52891662
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866446
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796227
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2111850
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol (CID 112796213) is 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1.
What is the InChIKey of 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is DUCDJUDMJGPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2S/c1-14(2)11-26-12-16(25)13-27-20-23-22-19(17-9-5-6-10-18(17)21)24(20)15-7-3-4-8-15/h5-6,9-10,14-16,25H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 409.98 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 112796213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).