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

C21H21N3S2 — CID 19723877

IUPAC3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3csc4ccccc34)n2C(C)C)cc1
InChIInChI=1S/C21H21N3S2/c1-14(2)24-20(18-13-25-19-7-5-4-6-17(18)19)22-23-21(24)26-12-16-10-8-15(3)9-11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyYVQSAFSNZOMCOJ-UHFFFAOYSA-N
MW379.55 g/mol
LogP6.34
Rot. Bonds5

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

3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 19723877) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID19723877
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3csc4ccccc34)n2C(C)C)cc1
InChIInChI=1S/C21H21N3S2/c1-14(2)24-20(18-13-25-19-7-5-4-6-17(18)19)22-23-21(24)26-12-16-10-8-15(3)9-11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyYVQSAFSNZOMCOJ-UHFFFAOYSA-N
XLogP6.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5-dimethylthiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721302
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723721
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19724007
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 19723983
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19723942
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19723965
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19723893
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19723906
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-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721294
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723918

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 19723877) is 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3csc4ccccc34)n2C(C)C)cc1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is YVQSAFSNZOMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-14(2)24-20(18-13-25-19-7-5-4-6-17(18)19)22-23-21(24)26-12-16-10-8-15(3)9-11-16/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 379.55 g/mol, XLogP of 6.34, 5 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-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19723877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).