5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile

C18H11ClN4S — CID 122477845

IUPAC5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1c(-c2cccc(-c3n[nH]nc3C#N)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H11ClN4S/c1-10-14-8-13(19)5-6-16(14)24-18(10)12-4-2-3-11(7-12)17-15(9-20)21-23-22-17/h2-8H,1H3,(H,21,22,23)
InChIKeyLATUAFXKBQRHIG-UHFFFAOYSA-N
MW350.83 g/mol
LogP5.19
Rot. Bonds2

About 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477845) has the molecular formula C18H11ClN4S and a molecular weight of 350.83 g/mol. Its IUPAC name is 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477845
Molecular FormulaC18H11ClN4S
Molecular Weight350.83 g/mol
Exact Mass350.04
IUPAC Name5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESCc1c(-c2cccc(-c3n[nH]nc3C#N)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H11ClN4S/c1-10-14-8-13(19)5-6-16(14)24-18(10)12-4-2-3-11(7-12)17-15(9-20)21-23-22-17/h2-8H,1H3,(H,21,22,23)
InChIKeyLATUAFXKBQRHIG-UHFFFAOYSA-N
XLogP5.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile (CID 122477845) is 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile is Cc1c(-c2cccc(-c3n[nH]nc3C#N)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is LATUAFXKBQRHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4S/c1-10-14-8-13(19)5-6-16(14)24-18(10)12-4-2-3-11(7-12)17-15(9-20)21-23-22-17/h2-8H,1H3,(H,21,22,23).
What are the key properties of 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 350.83 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).