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

C15H16ClF3N4O2S — CID 8611866

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O
InChIInChI=1S/C15H16ClF3N4O2S/c1-3-6-23-13(25)21-22-14(23)26-8(2)12(24)20-11-7-9(15(17,18)19)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H,20,24)(H,21,25)/t8-/m0/s1
InChIKeyZTFXJGNXKWFEBT-QMMMGPOBSA-N
MW408.83 g/mol
LogP3.77
Rot. Bonds6

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

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8611866) has the molecular formula C15H16ClF3N4O2S and a molecular weight of 408.83 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8611866
Molecular FormulaC15H16ClF3N4O2S
Molecular Weight408.83 g/mol
Exact Mass408.06
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O
InChIInChI=1S/C15H16ClF3N4O2S/c1-3-6-23-13(25)21-22-14(23)26-8(2)12(24)20-11-7-9(15(17,18)19)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H,20,24)(H,21,25)/t8-/m0/s1
InChIKeyZTFXJGNXKWFEBT-QMMMGPOBSA-N
XLogP3.77
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 53.77
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-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8611866) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]c1=O.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZTFXJGNXKWFEBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16ClF3N4O2S/c1-3-6-23-13(25)21-22-14(23)26-8(2)12(24)20-11-7-9(15(17,18)19)4-5-10(11)16/h4-5,7-8H,3,6H2,1-2H3,(H,20,24)(H,21,25)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 408.83 g/mol, XLogP of 3.77, 6 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-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8611866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).