3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole

C17H11Cl2N3S2 — CID 4137477

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2N3S2/c1-23-17-21-20-16(22(17)11-8-6-10(18)7-9-11)15-14(19)12-4-2-3-5-13(12)24-15/h2-9H,1H3
InChIKeyCJURSMQSYUFOEK-UHFFFAOYSA-N
MW392.34 g/mol
LogP6.18
Rot. Bonds3

About 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole

3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 4137477) has the molecular formula C17H11Cl2N3S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID4137477
Molecular FormulaC17H11Cl2N3S2
Molecular Weight392.34 g/mol
Exact Mass390.98
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2N3S2/c1-23-17-21-20-16(22(17)11-8-6-10(18)7-9-11)15-14(19)12-4-2-3-5-13(12)24-15/h2-9H,1H3
InChIKeyCJURSMQSYUFOEK-UHFFFAOYSA-N
XLogP6.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1539855
3-(benzylsulfanyl)-4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 1383683
2-[[5-(1-Benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71762281
2-[[5-(3-Chloro-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71762282
2-[[5-(3-Chloro-6-methyl-1-benzothiophen-2-yl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71762283
4-(4-Chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 171342447
3-(3-chlorobenzo[b]thiophen-2-yl)-5-(cinnamylthio)-4-methyl-4H-1,2,4-triazole
CID 1555069
3-(cinnamylthio)-4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 1906594
3-[(4-fluorobenzyl)sulfanyl]-4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 2060531
N-(4-chloro-2-methylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1984045
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate
CID 3977202
4-Phenyl-3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 7846593

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole (CID 4137477) is 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is CJURSMQSYUFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3S2/c1-23-17-21-20-16(22(17)11-8-6-10(18)7-9-11)15-14(19)12-4-2-3-5-13(12)24-15/h2-9H,1H3.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole?
3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 392.34 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 4137477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).