N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C17H15F3N6OS — CID 139360306

IUPACN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N6OS/c1-10(28-16-25-22-9-26(16)2)11-4-3-5-12(6-11)23-15(27)13-7-21-8-14(24-13)17(18,19)20/h3-10H,1-2H3,(H,23,27)/t10-/m0/s1
InChIKeyVGHJSJMMOWNIOA-JTQLQIEISA-N
MW408.41 g/mol
LogP3.73
Rot. Bonds5

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 139360306) has the molecular formula C17H15F3N6OS and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID139360306
Molecular FormulaC17H15F3N6OS
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N6OS/c1-10(28-16-25-22-9-26(16)2)11-4-3-5-12(6-11)23-15(27)13-7-21-8-14(24-13)17(18,19)20/h3-10H,1-2H3,(H,23,27)/t10-/m0/s1
InChIKeyVGHJSJMMOWNIOA-JTQLQIEISA-N
XLogP3.73
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 139360306) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is VGHJSJMMOWNIOA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N6OS/c1-10(28-16-25-22-9-26(16)2)11-4-3-5-12(6-11)23-15(27)13-7-21-8-14(24-13)17(18,19)20/h3-10H,1-2H3,(H,23,27)/t10-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 139360306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).