3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

C20H18ClN3OS2 — CID 2139581

IUPAC3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCCc4ccccc4)n3C)sc2c1
InChIInChI=1S/C20H18ClN3OS2/c1-24-19(18-17(21)15-9-8-14(25-2)12-16(15)27-18)22-23-20(24)26-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyFLPVWIDSEYYAFP-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.69
Rot. Bonds6

About 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole

3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 2139581) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID2139581
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc(SCCc4ccccc4)n3C)sc2c1
InChIInChI=1S/C20H18ClN3OS2/c1-24-19(18-17(21)15-9-8-14(25-2)12-16(15)27-18)22-23-20(24)26-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyFLPVWIDSEYYAFP-UHFFFAOYSA-N
XLogP5.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole (CID 2139581) is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is COc1ccc2c(Cl)c(-c3nnc(SCCc4ccccc4)n3C)sc2c1.
What is the InChIKey of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is FLPVWIDSEYYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-24-19(18-17(21)15-9-8-14(25-2)12-16(15)27-18)22-23-20(24)26-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole?
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 415.97 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-4-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 2139581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).