2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

C17H14ClF3N4O2S — CID 2404025

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C17H14ClF3N4O2S/c1-27-13-5-3-2-4-10(13)7-22-14(26)9-28-16-24-23-15-12(18)6-11(8-25(15)16)17(19,20)21/h2-6,8H,7,9H2,1H3,(H,22,26)
InChIKeyHJSMEMZWPYUERT-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.82
Rot. Bonds6

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 2404025) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID2404025
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C17H14ClF3N4O2S/c1-27-13-5-3-2-4-10(13)7-22-14(26)9-28-16-24-23-15-12(18)6-11(8-25(15)16)17(19,20)21/h2-6,8H,7,9H2,1H3,(H,22,26)
InChIKeyHJSMEMZWPYUERT-UHFFFAOYSA-N
XLogP3.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 2404025) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is HJSMEMZWPYUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c1-27-13-5-3-2-4-10(13)7-22-14(26)9-28-16-24-23-15-12(18)6-11(8-25(15)16)17(19,20)21/h2-6,8H,7,9H2,1H3,(H,22,26).
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 430.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2404025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).