8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H16N4O2S2 — CID 70929706

IUPAC8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc3c(-c4csc5ccccc45)cccn3n2)cc1
InChIInChI=1S/C21H16N4O2S2/c1-29(26,27)15-10-8-14(9-11-15)22-21-23-20-17(6-4-12-25(20)24-21)18-13-28-19-7-3-2-5-16(18)19/h2-13H,1H3,(H,22,24)
InChIKeyLBKSIARQQDRFAY-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.76
Rot. Bonds4

About 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 70929706) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID70929706
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc3c(-c4csc5ccccc45)cccn3n2)cc1
InChIInChI=1S/C21H16N4O2S2/c1-29(26,27)15-10-8-14(9-11-15)22-21-23-20-17(6-4-12-25(20)24-21)18-13-28-19-7-3-2-5-16(18)19/h2-13H,1H3,(H,22,24)
InChIKeyLBKSIARQQDRFAY-UHFFFAOYSA-N
XLogP4.76
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 70929706) is 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1ccc(Nc2nc3c(-c4csc5ccccc45)cccn3n2)cc1.
What is the InChIKey of 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is LBKSIARQQDRFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-29(26,27)15-10-8-14(9-11-15)22-21-23-20-17(6-4-12-25(20)24-21)18-13-28-19-7-3-2-5-16(18)19/h2-13H,1H3,(H,22,24).
What are the key properties of 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 420.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzothiophen-3-yl)-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 70929706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).