3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

C20H22ClN3S2 — CID 19722468

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCC(C)n1c(SCc2ccccc2Cl)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C20H22ClN3S2/c1-13(2)24-19(16-12-25-18-10-6-4-8-15(16)18)22-23-20(24)26-11-14-7-3-5-9-17(14)21/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3
InChIKeyKZRWBDYRWYMJOQ-UHFFFAOYSA-N
MW404.00 g/mol
LogP6.41
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 19722468) has the molecular formula C20H22ClN3S2 and a molecular weight of 404.00 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
PubChem CID19722468
Molecular FormulaC20H22ClN3S2
Molecular Weight404.00 g/mol
Exact Mass403.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCC(C)n1c(SCc2ccccc2Cl)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C20H22ClN3S2/c1-13(2)24-19(16-12-25-18-10-6-4-8-15(16)18)22-23-20(24)26-11-14-7-3-5-9-17(14)21/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3
InChIKeyKZRWBDYRWYMJOQ-UHFFFAOYSA-N
XLogP6.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722474
2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722567
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722515
N-(5-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722557
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
N-(2-chloro-5-nitrophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722556
N-(4-chloro-3-nitrophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722558
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722560
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721294

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 19722468) is 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is CC(C)n1c(SCc2ccccc2Cl)nnc1-c1csc2c1CCCC2.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The InChIKey is KZRWBDYRWYMJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S2/c1-13(2)24-19(16-12-25-18-10-6-4-8-15(16)18)22-23-20(24)26-11-14-7-3-5-9-17(14)21/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole has a molecular weight of 404.00 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).