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

C13H14F3N5OS — CID 7743440

IUPAC(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m0/s1
InChIKeyPIMMGRCRNWYCJE-ZETCQYMHSA-N
MW345.35 g/mol
LogP2.44
Rot. Bonds4

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

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 7743440) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID7743440
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m0/s1
InChIKeyPIMMGRCRNWYCJE-ZETCQYMHSA-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

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Related Compounds

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 51234406
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55996383
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
CID 9272970
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 21000107
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 7743440) is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1N.
What is the InChIKey of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PIMMGRCRNWYCJE-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-7(23-12-20-19-8(2)21(12)17)11(22)18-10-6-4-3-5-9(10)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(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 (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7743440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).