3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole

C20H20ClN3S — CID 16500731

IUPAC3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCc2ccccc2)n1C1CCCC1
InChIInChI=1S/C20H20ClN3S/c21-18-13-7-6-12-17(18)19-22-23-20(24(19)16-10-4-5-11-16)25-14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2
InChIKeyHRDWGTGLPAOHGP-UHFFFAOYSA-N
MW369.92 g/mol
LogP6.01
Rot. Bonds5

About 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole

3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole (PubChem CID 16500731) has the molecular formula C20H20ClN3S and a molecular weight of 369.92 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
PubChem CID16500731
Molecular FormulaC20H20ClN3S
Molecular Weight369.92 g/mol
Exact Mass369.11
IUPAC Name3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
SMILESClc1ccccc1-c1nnc(SCc2ccccc2)n1C1CCCC1
InChIInChI=1S/C20H20ClN3S/c21-18-13-7-6-12-17(18)19-22-23-20(24(19)16-10-4-5-11-16)25-14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2
InChIKeyHRDWGTGLPAOHGP-UHFFFAOYSA-N
XLogP6.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
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]-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-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
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]-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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole (CID 16500731) is 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole is Clc1ccccc1-c1nnc(SCc2ccccc2)n1C1CCCC1.
What is the InChIKey of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole?
The InChIKey is HRDWGTGLPAOHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3S/c21-18-13-7-6-12-17(18)19-22-23-20(24(19)16-10-4-5-11-16)25-14-15-8-2-1-3-9-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2.
What are the key properties of 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole?
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole has a molecular weight of 369.92 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole is sourced from PubChem (CID 16500731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).