(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride

C11H12Cl2F3N5O — CID 119274071

IUPAC(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
SMILESC[C@@H](N)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12.Cl
InChIInChI=1S/C11H11ClF3N5O.ClH/c1-5(16)10(21)17-3-8-18-19-9-7(12)2-6(4-20(8)9)11(13,14)15;/h2,4-5H,3,16H2,1H3,(H,17,21);1H/t5-;/m1./s1
InChIKeyZYIQPUDYKYLDAT-NUBCRITNSA-N
MW358.15 g/mol
LogP1.79
Rot. Bonds3

About (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride

(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride (PubChem CID 119274071) has the molecular formula C11H12Cl2F3N5O and a molecular weight of 358.15 g/mol. Its IUPAC name is (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
PubChem CID119274071
Molecular FormulaC11H12Cl2F3N5O
Molecular Weight358.15 g/mol
Exact Mass357.04
IUPAC Name(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride
SMILESC[C@@H](N)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12.Cl
InChIInChI=1S/C11H11ClF3N5O.ClH/c1-5(16)10(21)17-3-8-18-19-9-7(12)2-6(4-20(8)9)11(13,14)15;/h2,4-5H,3,16H2,1H3,(H,17,21);1H/t5-;/m1./s1
InChIKeyZYIQPUDYKYLDAT-NUBCRITNSA-N
XLogP1.79
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005355
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 51936340
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120784803
ethyl 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetate
CID 79471481
2-(2-chlorophenoxy)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16571755
(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide
CID 120784804
8-chloro-3-propyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 142870114
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 75176233
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
CID 16567587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride (CID 119274071) is (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride is C[C@@H](N)C(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12.Cl.
What is the InChIKey of (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride?
The InChIKey is ZYIQPUDYKYLDAT-NUBCRITNSA-N. The full InChI is InChI=1S/C11H11ClF3N5O.ClH/c1-5(16)10(21)17-3-8-18-19-9-7(12)2-6(4-20(8)9)11(13,14)15;/h2,4-5H,3,16H2,1H3,(H,17,21);1H/t5-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride?
(2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride has a molecular weight of 358.15 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119274071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).