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

C12H11ClF3N5OS — CID 8949300

IUPAC(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N5OS/c1-6(23-11-20-18-5-21(11)17)10(22)19-9-3-2-7(13)4-8(9)12(14,15)16/h2-6H,17H2,1H3,(H,19,22)/t6-/m1/s1
InChIKeyKOGIBCLWCUAMQT-ZCFIWIBFSA-N
MW365.77 g/mol
LogP2.78
Rot. Bonds4

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

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 8949300) has the molecular formula C12H11ClF3N5OS and a molecular weight of 365.77 g/mol. Its IUPAC name is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID8949300
Molecular FormulaC12H11ClF3N5OS
Molecular Weight365.77 g/mol
Exact Mass365.03
IUPAC Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N5OS/c1-6(23-11-20-18-5-21(11)17)10(22)19-9-3-2-7(13)4-8(9)12(14,15)16/h2-6H,17H2,1H3,(H,19,22)/t6-/m1/s1
InChIKeyKOGIBCLWCUAMQT-ZCFIWIBFSA-N
XLogP2.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624369
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 24520409
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 41001197
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (CID 8949300) is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1nncn1N)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KOGIBCLWCUAMQT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H11ClF3N5OS/c1-6(23-11-20-18-5-21(11)17)10(22)19-9-3-2-7(13)4-8(9)12(14,15)16/h2-6H,17H2,1H3,(H,19,22)/t6-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 365.77 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8949300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).