(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide

C13H14F3N5OS — CID 96559151

IUPAC(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
SMILESC[C@@H](CSC(F)(F)F)C(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C13H14F3N5OS/c1-9(6-23-13(14,15)16)12(22)19-5-10-3-2-4-18-11(10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyANVKDHFDLSKWRN-VIFPVBQESA-N
MW345.35 g/mol
LogP2.17
Rot. Bonds6

About (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide

(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide (PubChem CID 96559151) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
PubChem CID96559151
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
SMILESC[C@@H](CSC(F)(F)F)C(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C13H14F3N5OS/c1-9(6-23-13(14,15)16)12(22)19-5-10-3-2-4-18-11(10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyANVKDHFDLSKWRN-VIFPVBQESA-N
XLogP2.17
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55720371
1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55793387
1-tert-butyl-5-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazole-3-carboxamide
CID 47056995
(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 95310400
1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55702002
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
5-methyl-2-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,3-oxazole-4-carboxamide
CID 47036749
2-methyl-5-methylsulfonyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 55721134
5-methyl-3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-4-carboxamide
CID 154822330
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide?
The IUPAC name of (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide (CID 96559151) is (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide.
What is the SMILES notation for (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide?
The canonical SMILES for (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide is C[C@@H](CSC(F)(F)F)C(=O)NCc1cccnc1-n1cncn1.
What is the InChIKey of (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide?
The InChIKey is ANVKDHFDLSKWRN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-9(6-23-13(14,15)16)12(22)19-5-10-3-2-4-18-11(10)21-8-17-7-20-21/h2-4,7-9H,5-6H2,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide?
(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide has a molecular weight of 345.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide is sourced from PubChem (CID 96559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).