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

C15H16ClF3N4OS — CID 24573504

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C(C)C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N4OS/c1-8(2)23-7-20-22-14(23)25-9(3)13(24)21-12-5-4-10(16)6-11(12)15(17,18)19/h4-9H,1-3H3,(H,21,24)
InChIKeyHFPDGFYIBCYUOC-UHFFFAOYSA-N
MW392.83 g/mol
LogP4.65
Rot. Bonds5

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 24573504) has the molecular formula C15H16ClF3N4OS and a molecular weight of 392.83 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID24573504
Molecular FormulaC15H16ClF3N4OS
Molecular Weight392.83 g/mol
Exact Mass392.07
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nncn1C(C)C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N4OS/c1-8(2)23-7-20-22-14(23)25-9(3)13(24)21-12-5-4-10(16)6-11(12)15(17,18)19/h4-9H,1-3H3,(H,21,24)
InChIKeyHFPDGFYIBCYUOC-UHFFFAOYSA-N
XLogP4.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8894735
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)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352391
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46660249
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24500350
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352485

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 24573504) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nncn1C(C)C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HFPDGFYIBCYUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS/c1-8(2)23-7-20-22-14(23)25-9(3)13(24)21-12-5-4-10(16)6-11(12)15(17,18)19/h4-9H,1-3H3,(H,21,24).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 392.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 24573504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).