3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H12ClN3S2 — CID 15141977

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3sc4ccccc4c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H12ClN3S2/c1-10-6-8-11(9-7-10)21-16(19-20-17(21)22)15-14(18)12-4-2-3-5-13(12)23-15/h2-9H,1H3,(H,20,22)
InChIKeyDYMKWYOVGQDEJE-UHFFFAOYSA-N
MW357.89 g/mol
LogP5.77
Rot. Bonds2

About 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 15141977) has the molecular formula C17H12ClN3S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID15141977
Molecular FormulaC17H12ClN3S2
Molecular Weight357.89 g/mol
Exact Mass357.02
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3sc4ccccc4c3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H12ClN3S2/c1-10-6-8-11(9-7-10)21-16(19-20-17(21)22)15-14(18)12-4-2-3-5-13(12)23-15/h2-9H,1H3,(H,20,22)
InChIKeyDYMKWYOVGQDEJE-UHFFFAOYSA-N
XLogP5.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.89
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 694414
3-chloro-6-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
CID 17372842
5-(3-chloro-1-benzothiophen-2-yl)-3-methyl-2H-pyrazolo[4,3-c]isoquinoline
CID 11348659
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3079562
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-chloro-5-[3-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
CID 102360664
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4750379
3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135744809
3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3453919
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 15141977) is 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3sc4ccccc4c3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DYMKWYOVGQDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S2/c1-10-6-8-11(9-7-10)21-16(19-20-17(21)22)15-14(18)12-4-2-3-5-13(12)23-15/h2-9H,1H3,(H,20,22).
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.89 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15141977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).