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

C15H14ClF3N4O2S — CID 9347066

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H14ClF3N4O2S/c1-7(26-14-22-21-13(25)23(14)9-3-4-9)12(24)20-11-6-8(15(17,18)19)2-5-10(11)16/h2,5-7,9H,3-4H2,1H3,(H,20,24)(H,21,25)/t7-/m0/s1
InChIKeyXFLDMNSWWYUVOB-ZETCQYMHSA-N
MW406.82 g/mol
LogP3.70
Rot. Bonds5

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

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 9347066) has the molecular formula C15H14ClF3N4O2S and a molecular weight of 406.82 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID9347066
Molecular FormulaC15H14ClF3N4O2S
Molecular Weight406.82 g/mol
Exact Mass406.05
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H14ClF3N4O2S/c1-7(26-14-22-21-13(25)23(14)9-3-4-9)12(24)20-11-6-8(15(17,18)19)2-5-10(11)16/h2,5-7,9H,3-4H2,1H3,(H,20,24)(H,21,25)/t7-/m0/s1
InChIKeyXFLDMNSWWYUVOB-ZETCQYMHSA-N
XLogP3.70
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 9347066) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XFLDMNSWWYUVOB-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2S/c1-7(26-14-22-21-13(25)23(14)9-3-4-9)12(24)20-11-6-8(15(17,18)19)2-5-10(11)16/h2,5-7,9H,3-4H2,1H3,(H,20,24)(H,21,25)/t7-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 406.82 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 9347066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).