4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

C16H18N6O2S2 — CID 27521490

IUPAC4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESC[C@H]1CCc2c(-c3nnc(SCn4cc([N+](=O)[O-])cn4)n3C)csc2C1
InChIInChI=1S/C16H18N6O2S2/c1-10-3-4-12-13(8-25-14(12)5-10)15-18-19-16(20(15)2)26-9-21-7-11(6-17-21)22(23)24/h6-8,10H,3-5,9H2,1-2H3/t10-/m0/s1
InChIKeyFSJMTIVCKLKOMM-JTQLQIEISA-N
MW390.49 g/mol
LogP3.52
Rot. Bonds5

About 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole

4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 27521490) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID27521490
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
SMILESC[C@H]1CCc2c(-c3nnc(SCn4cc([N+](=O)[O-])cn4)n3C)csc2C1
InChIInChI=1S/C16H18N6O2S2/c1-10-3-4-12-13(8-25-14(12)5-10)15-18-19-16(20(15)2)26-9-21-7-11(6-17-21)22(23)24/h6-8,10H,3-5,9H2,1-2H3/t10-/m0/s1
InChIKeyFSJMTIVCKLKOMM-JTQLQIEISA-N
XLogP3.52
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17381814
4-methyl-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 27521489
N-(2-ethylphenyl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722641
N-(4-methoxyphenyl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722645
N-(4-chlorophenyl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722632
4-methyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719277
N-(2,4-difluorophenyl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270133
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17300680
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
methyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17300679
2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27518214

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole (CID 27521490) is 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is C[C@H]1CCc2c(-c3nnc(SCn4cc([N+](=O)[O-])cn4)n3C)csc2C1.
What is the InChIKey of 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FSJMTIVCKLKOMM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-10-3-4-12-13(8-25-14(12)5-10)15-18-19-16(20(15)2)26-9-21-7-11(6-17-21)22(23)24/h6-8,10H,3-5,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 390.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 27521490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).