4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole

C20H23ClN4S2 — CID 38866446

IUPAC4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cs1
InChIInChI=1S/C20H23ClN4S2/c1-13(2)19-22-14(11-26-19)12-27-20-24-23-18(16-9-5-6-10-17(16)21)25(20)15-7-3-4-8-15/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3
InChIKeySQCIIFHGTALTLX-UHFFFAOYSA-N
MW419.02 g/mol
LogP6.59
Rot. Bonds6

About 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole

4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 38866446) has the molecular formula C20H23ClN4S2 and a molecular weight of 419.02 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
PubChem CID38866446
Molecular FormulaC20H23ClN4S2
Molecular Weight419.02 g/mol
Exact Mass418.11
IUPAC Name4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1nc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cs1
InChIInChI=1S/C20H23ClN4S2/c1-13(2)19-22-14(11-26-19)12-27-20-24-23-18(16-9-5-6-10-17(16)21)25(20)15-7-3-4-8-15/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3
InChIKeySQCIIFHGTALTLX-UHFFFAOYSA-N
XLogP6.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.02
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole with MolForge

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Related Compounds

4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564893
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7171593
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
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-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796213
3-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564894
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38870010
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054
3-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 38875058
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole (CID 38866446) is 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole is CC(C)c1nc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cs1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is SQCIIFHGTALTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4S2/c1-13(2)19-22-14(11-26-19)12-27-20-24-23-18(16-9-5-6-10-17(16)21)25(20)15-7-3-4-8-15/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3.
What are the key properties of 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole?
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 419.02 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 38866446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).