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

C15H15ClF3N5OS — CID 9141483

IUPAC(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H15ClF3N5OS/c1-7(26-14-23-22-12(24(14)20)8-2-3-8)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,2-3,20H2,1H3,(H,21,25)/t7-/m0/s1
InChIKeyOHEYCDHQDQWLGN-ZETCQYMHSA-N
MW405.83 g/mol
LogP3.66
Rot. Bonds5

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

(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 9141483) has the molecular formula C15H15ClF3N5OS and a molecular weight of 405.83 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID9141483
Molecular FormulaC15H15ClF3N5OS
Molecular Weight405.83 g/mol
Exact Mass405.06
IUPAC Name(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H15ClF3N5OS/c1-7(26-14-23-22-12(24(14)20)8-2-3-8)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,2-3,20H2,1H3,(H,21,25)/t7-/m0/s1
InChIKeyOHEYCDHQDQWLGN-ZETCQYMHSA-N
XLogP3.66
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7743502
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9141857
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 9141822
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
CID 40834352
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 9141866
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 9141936
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 9141483) is (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OHEYCDHQDQWLGN-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H15ClF3N5OS/c1-7(26-14-23-22-12(24(14)20)8-2-3-8)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,2-3,20H2,1H3,(H,21,25)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 405.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 9141483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).