3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C12H9Cl2N3S2 — CID 974834

IUPAC3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sc3cc(Cl)ccc3c2Cl)n1C
InChIInChI=1S/C12H9Cl2N3S2/c1-17-11(15-16-12(17)18-2)10-9(14)7-4-3-6(13)5-8(7)19-10/h3-5H,1-2H3
InChIKeyPLLAACGAWIQPCF-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.73
Rot. Bonds2

About 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 974834) has the molecular formula C12H9Cl2N3S2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID974834
Molecular FormulaC12H9Cl2N3S2
Molecular Weight330.27 g/mol
Exact Mass328.96
IUPAC Name3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2sc3cc(Cl)ccc3c2Cl)n1C
InChIInChI=1S/C12H9Cl2N3S2/c1-17-11(15-16-12(17)18-2)10-9(14)7-4-3-6(13)5-8(7)19-10/h3-5H,1-2H3
InChIKeyPLLAACGAWIQPCF-UHFFFAOYSA-N
XLogP4.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 974834) is 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2sc3cc(Cl)ccc3c2Cl)n1C.
What is the InChIKey of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is PLLAACGAWIQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3S2/c1-17-11(15-16-12(17)18-2)10-9(14)7-4-3-6(13)5-8(7)19-10/h3-5H,1-2H3.
What are the key properties of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 330.27 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 974834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).