(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C17H15F3N6OS — CID 9408159

IUPAC(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6OS/c1-10(15(27)23-13-6-4-12(5-7-13)17(18,19)20)28-16-25-24-14(26(16)21)11-3-2-8-22-9-11/h2-10H,21H2,1H3,(H,23,27)/t10-/m0/s1
InChIKeyPOJOLZWOEWDMGP-JTQLQIEISA-N
MW408.41 g/mol
LogP3.19
Rot. Bonds5

About (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 9408159) has the molecular formula C17H15F3N6OS and a molecular weight of 408.41 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID9408159
Molecular FormulaC17H15F3N6OS
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Name(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6OS/c1-10(15(27)23-13-6-4-12(5-7-13)17(18,19)20)28-16-25-24-14(26(16)21)11-3-2-8-22-9-11/h2-10H,21H2,1H3,(H,23,27)/t10-/m0/s1
InChIKeyPOJOLZWOEWDMGP-JTQLQIEISA-N
XLogP3.19
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9408168
(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 39819213
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 55486439
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7955054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 9408159) is (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is POJOLZWOEWDMGP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N6OS/c1-10(15(27)23-13-6-4-12(5-7-13)17(18,19)20)28-16-25-24-14(26(16)21)11-3-2-8-22-9-11/h2-10H,21H2,1H3,(H,23,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 408.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 9408159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).