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

C15H16ClF3N4O2S — CID 94270864

IUPAC(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H16ClF3N4O2S/c1-8(13(24)20-6-10-3-2-4-25-10)26-14-22-21-12-11(16)5-9(7-23(12)14)15(17,18)19/h5,7-8,10H,2-4,6H2,1H3,(H,20,24)/t8-,10-/m0/s1
InChIKeyKUFIFZBSSOZXIA-WPRPVWTQSA-N
MW408.83 g/mol
LogP3.18
Rot. Bonds5

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

(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 94270864) has the molecular formula C15H16ClF3N4O2S and a molecular weight of 408.83 g/mol. Its IUPAC name is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID94270864
Molecular FormulaC15H16ClF3N4O2S
Molecular Weight408.83 g/mol
Exact Mass408.06
IUPAC Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H16ClF3N4O2S/c1-8(13(24)20-6-10-3-2-4-25-10)26-14-22-21-12-11(16)5-9(7-23(12)14)15(17,18)19/h5,7-8,10H,2-4,6H2,1H3,(H,20,24)/t8-,10-/m0/s1
InChIKeyKUFIFZBSSOZXIA-WPRPVWTQSA-N
XLogP3.18
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31611934
(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 98680953
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18129224
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 94270864) is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is KUFIFZBSSOZXIA-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H16ClF3N4O2S/c1-8(13(24)20-6-10-3-2-4-25-10)26-14-22-21-12-11(16)5-9(7-23(12)14)15(17,18)19/h5,7-8,10H,2-4,6H2,1H3,(H,20,24)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 408.83 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 94270864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).