(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C13H14F3N5OS — CID 7845230

IUPAC(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)n1N
InChIInChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-5-3-9(4-6-10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m1/s1
InChIKeyNSCOTVUPHBTTMD-SSDOTTSWSA-N
MW345.35 g/mol
LogP2.44
Rot. Bonds4

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

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 7845230) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID7845230
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)n1N
InChIInChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-5-3-9(4-6-10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m1/s1
InChIKeyNSCOTVUPHBTTMD-SSDOTTSWSA-N
XLogP2.44
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9408159
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 7845231
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 7743521
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 7845230) is (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is Cc1nnc(S[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)n1N.
What is the InChIKey of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NSCOTVUPHBTTMD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-5-3-9(4-6-10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 345.35 g/mol, XLogP of 2.44, 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-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7845230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).