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

C20H22ClN3S2 — CID 17388272

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C20H22ClN3S2/c1-2-10-24-19(17-13-25-18-9-4-3-8-16(17)18)22-23-20(24)26-12-14-6-5-7-15(21)11-14/h5-7,11,13H,2-4,8-10,12H2,1H3
InChIKeyTUMLUUJGALPPCS-UHFFFAOYSA-N
MW404.00 g/mol
LogP6.24
Rot. Bonds6

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

3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 17388272) has the molecular formula C20H22ClN3S2 and a molecular weight of 404.00 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
PubChem CID17388272
Molecular FormulaC20H22ClN3S2
Molecular Weight404.00 g/mol
Exact Mass403.09
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C20H22ClN3S2/c1-2-10-24-19(17-13-25-18-9-4-3-8-16(17)18)22-23-20(24)26-12-14-6-5-7-15(21)11-14/h5-7,11,13H,2-4,8-10,12H2,1H3
InChIKeyTUMLUUJGALPPCS-UHFFFAOYSA-N
XLogP6.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17300614
3-[(3-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722474
3-[(4-chlorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722965
3-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722971
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722138
3-[(3-bromophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19723101
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715
4-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 17383129
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17300632
N-cycloheptyl-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722451
3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19720388

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 17388272) is 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is CCCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CCCC2.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The InChIKey is TUMLUUJGALPPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S2/c1-2-10-24-19(17-13-25-18-9-4-3-8-16(17)18)22-23-20(24)26-12-14-6-5-7-15(21)11-14/h5-7,11,13H,2-4,8-10,12H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-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 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 17388272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).