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

C21H21N3S2 — CID 19723715

IUPAC3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(C)c2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H21N3S2/c1-3-11-24-20(18-14-25-19-10-5-4-9-17(18)19)22-23-21(24)26-13-16-8-6-7-15(2)12-16/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyAXZHBZNHKVGVHM-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.17
Rot. Bonds6

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

3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 19723715) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID19723715
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(C)c2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H21N3S2/c1-3-11-24-20(18-14-25-19-10-5-4-9-17(18)19)22-23-21(24)26-13-16-8-6-7-15(2)12-16/h4-10,12,14H,3,11,13H2,1-2H3
InChIKeyAXZHBZNHKVGVHM-UHFFFAOYSA-N
XLogP6.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723842
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19723795
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19723792
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
3-[(3-chlorophenyl)methylsulfanyl]-4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 17388272
3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19723414
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19723778
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19723877
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19721689
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19723832

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 19723715) is 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc(C)c2)nnc1-c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is AXZHBZNHKVGVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-3-11-24-20(18-14-25-19-10-5-4-9-17(18)19)22-23-21(24)26-13-16-8-6-7-15(2)12-16/h4-10,12,14H,3,11,13H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 379.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).