(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide

C13H13ClF3N5O2S — CID 7870662

IUPAC(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC(N)=O
InChIInChI=1S/C13H13ClF3N5O2S/c1-5(2)8(10(23)19-11(18)24)25-12-21-20-9-7(14)3-6(4-22(9)12)13(15,16)17/h3-5,8H,1-2H3,(H3,18,19,23,24)/t8-/m1/s1
InChIKeyUNEARSQMYCGNGA-MRVPVSSYSA-N
MW395.79 g/mol
LogP2.71
Rot. Bonds4

About (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide

(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 7870662) has the molecular formula C13H13ClF3N5O2S and a molecular weight of 395.79 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID7870662
Molecular FormulaC13H13ClF3N5O2S
Molecular Weight395.79 g/mol
Exact Mass395.04
IUPAC Name(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide
SMILESCC(C)[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC(N)=O
InChIInChI=1S/C13H13ClF3N5O2S/c1-5(2)8(10(23)19-11(18)24)25-12-21-20-9-7(14)3-6(4-22(9)12)13(15,16)17/h3-5,8H,1-2H3,(H3,18,19,23,24)/t8-/m1/s1
InChIKeyUNEARSQMYCGNGA-MRVPVSSYSA-N
XLogP2.71
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
CID 40813382
(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
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 98406196
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7915698
(2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7183732
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
(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
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27721231
(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
CID 119274071
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 55494508
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-amine
CID 62676097

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide (CID 7870662) is (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide is CC(C)[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is UNEARSQMYCGNGA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2S/c1-5(2)8(10(23)19-11(18)24)25-12-21-20-9-7(14)3-6(4-22(9)12)13(15,16)17/h3-5,8H,1-2H3,(H3,18,19,23,24)/t8-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide?
(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 395.79 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 7870662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).