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

C13H14F3N5O2S — CID 7845405

IUPAC(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5O2S/c1-7(10(22)18-8-5-3-4-6-9(8)23-2)24-12-20-19-11(21(12)17)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m1/s1
InChIKeyYOVMAAYUNYDCAP-SSDOTTSWSA-N
MW361.35 g/mol
LogP2.14
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 7845405) has the molecular formula C13H14F3N5O2S and a molecular weight of 361.35 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID7845405
Molecular FormulaC13H14F3N5O2S
Molecular Weight361.35 g/mol
Exact Mass361.08
IUPAC Name(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H14F3N5O2S/c1-7(10(22)18-8-5-3-4-6-9(8)23-2)24-12-20-19-11(21(12)17)13(14,15)16/h3-7H,17H2,1-2H3,(H,18,22)/t7-/m1/s1
InChIKeyYOVMAAYUNYDCAP-SSDOTTSWSA-N
XLogP2.14
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-(2-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1078050
N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1083045
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 659667
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
N-[5-(acetylamino)-2-methoxyphenyl]-2-{[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662525
N-(2-methoxyphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 665963
2-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1252753
N-[5-(acetylamino)-2-methoxyphenyl]-2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1264947
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 1295953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 7845405) is (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1N.
What is the InChIKey of (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is YOVMAAYUNYDCAP-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14F3N5O2S/c1-7(10(22)18-8-5-3-4-6-9(8)23-2)24-12-20-19-11(21(12)17)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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 361.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 7845405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).