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

C12H12F3N5OS — CID 7845228

IUPAC(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1N
InChIInChI=1S/C12H12F3N5OS/c1-5(22-12-19-18-6(2)20(12)16)11(21)17-8-4-3-7(13)9(14)10(8)15/h3-5H,16H2,1-2H3,(H,17,21)/t5-/m1/s1
InChIKeyKVYVXFVGAXHDOU-RXMQYKEDSA-N
MW331.32 g/mol
LogP1.84
Rot. Bonds4

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

(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7845228) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7845228
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1N
InChIInChI=1S/C12H12F3N5OS/c1-5(22-12-19-18-6(2)20(12)16)11(21)17-8-4-3-7(13)9(14)10(8)15/h3-5H,16H2,1-2H3,(H,17,21)/t5-/m1/s1
InChIKeyKVYVXFVGAXHDOU-RXMQYKEDSA-N
XLogP1.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(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-(4-ethylphenyl)propanamide
CID 7746327
(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7845230
(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 40518428
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 7845231
N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63538268
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 7845228) is (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is Cc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n1N.
What is the InChIKey of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is KVYVXFVGAXHDOU-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-5(22-12-19-18-6(2)20(12)16)11(21)17-8-4-3-7(13)9(14)10(8)15/h3-5H,16H2,1-2H3,(H,17,21)/t5-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 331.32 g/mol, XLogP of 1.84, 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-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7845228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).