3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole

C20H19Cl2N3S — CID 7191918

IUPAC3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C20H19Cl2N3S/c21-15-11-9-14(10-12-15)13-26-20-24-23-19(17-7-3-4-8-18(17)22)25(20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2
InChIKeyHUDZFAOEQVFBFN-UHFFFAOYSA-N
MW404.37 g/mol
LogP6.66
Rot. Bonds5

About 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole

3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole (PubChem CID 7191918) has the molecular formula C20H19Cl2N3S and a molecular weight of 404.37 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
PubChem CID7191918
Molecular FormulaC20H19Cl2N3S
Molecular Weight404.37 g/mol
Exact Mass403.07
IUPAC Name3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C20H19Cl2N3S/c21-15-11-9-14(10-12-15)13-26-20-24-23-19(17-7-3-4-8-18(17)22)25(20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2
InChIKeyHUDZFAOEQVFBFN-UHFFFAOYSA-N
XLogP6.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2111850
3-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564894
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7171593
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866446
4-[4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564893
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
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
3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole (CID 7191918) is 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole?
The InChIKey is HUDZFAOEQVFBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3S/c21-15-11-9-14(10-12-15)13-26-20-24-23-19(17-7-3-4-8-18(17)22)25(20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2.
What are the key properties of 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole has a molecular weight of 404.37 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole is sourced from PubChem (CID 7191918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).