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

C15H17ClF3N5OS — CID 7743502

IUPAC(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)c1nnc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1N
InChIInChI=1S/C15H17ClF3N5OS/c1-7(2)12-22-23-14(24(12)20)26-8(3)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,20H2,1-3H3,(H,21,25)/t8-/m0/s1
InChIKeyAOFATZXZYLJZEH-QMMMGPOBSA-N
MW407.85 g/mol
LogP3.91
Rot. Bonds5

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

(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 7743502) has the molecular formula C15H17ClF3N5OS and a molecular weight of 407.85 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID7743502
Molecular FormulaC15H17ClF3N5OS
Molecular Weight407.85 g/mol
Exact Mass407.08
IUPAC Name(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)c1nnc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1N
InChIInChI=1S/C15H17ClF3N5OS/c1-7(2)12-22-23-14(24(12)20)26-8(3)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,20H2,1-3H3,(H,21,25)/t8-/m0/s1
InChIKeyAOFATZXZYLJZEH-QMMMGPOBSA-N
XLogP3.91
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 9141483
(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-[(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
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 7743502) is (2S)-2-[(4-amino-5-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is CC(C)c1nnc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1N.
What is the InChIKey of (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is AOFATZXZYLJZEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17ClF3N5OS/c1-7(2)12-22-23-14(24(12)20)26-8(3)13(25)21-11-6-9(15(17,18)19)4-5-10(11)16/h4-8H,20H2,1-3H3,(H,21,25)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 407.85 g/mol, XLogP of 3.91, 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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7743502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).