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

C21H25N3S2 — CID 17300614

IUPAC3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(C)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H25N3S2/c1-3-12-24-20(18-14-25-19-7-5-4-6-17(18)19)22-23-21(24)26-13-16-10-8-15(2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyXLUPSUOBYKNITD-UHFFFAOYSA-N
MW383.59 g/mol
LogP5.90
Rot. Bonds6

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

3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (PubChem CID 17300614) has the molecular formula C21H25N3S2 and a molecular weight of 383.59 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
PubChem CID17300614
Molecular FormulaC21H25N3S2
Molecular Weight383.59 g/mol
Exact Mass383.15
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(C)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H25N3S2/c1-3-12-24-20(18-14-25-19-7-5-4-6-17(18)19)22-23-21(24)26-13-16-10-8-15(2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeyXLUPSUOBYKNITD-UHFFFAOYSA-N
XLogP5.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17388272
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722138
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
3-[(4-chlorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722965
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-[(3-fluorophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19722971
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846
3-[(3-bromophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19723101
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-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole (CID 17300614) is 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is CCCn1c(SCc2ccc(C)cc2)nnc1-c1csc2c1CCCC2.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
The InChIKey is XLUPSUOBYKNITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S2/c1-3-12-24-20(18-14-25-19-7-5-4-6-17(18)19)22-23-21(24)26-13-16-10-8-15(2)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole has a molecular weight of 383.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 17300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).