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

C13H11Cl2N3S2 — CID 713672

IUPAC3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(SC)nnc1-c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2N3S2/c1-3-18-12(16-17-13(18)19-2)11-10(15)8-5-4-7(14)6-9(8)20-11/h4-6H,3H2,1-2H3
InChIKeyMJUCNRTWNSCQPP-UHFFFAOYSA-N
MW344.29 g/mol
LogP5.21
Rot. Bonds3

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

3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 713672) has the molecular formula C13H11Cl2N3S2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID713672
Molecular FormulaC13H11Cl2N3S2
Molecular Weight344.29 g/mol
Exact Mass342.98
IUPAC Name3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole
SMILESCCn1c(SC)nnc1-c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2N3S2/c1-3-18-12(16-17-13(18)19-2)11-10(15)8-5-4-7(14)6-9(8)20-11/h4-6H,3H2,1-2H3
InChIKeyMJUCNRTWNSCQPP-UHFFFAOYSA-N
XLogP5.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.29
LogP ≤ 55.21
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-ethyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole (CID 713672) is 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole is CCn1c(SC)nnc1-c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is MJUCNRTWNSCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S2/c1-3-18-12(16-17-13(18)19-2)11-10(15)8-5-4-7(14)6-9(8)20-11/h4-6H,3H2,1-2H3.
What are the key properties of 3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole?
3-(3,6-dichloro-1-benzothiophen-2-yl)-4-ethyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 344.29 g/mol, XLogP of 5.21, 3 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-ethyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 713672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).