N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide

C18H13F3N8OS2 — CID 25165510

IUPACN-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide
SMILESCn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F3N8OS2/c1-29-7-6-12(28-29)25-15(30)14-16(22-8-13(26-14)32-17-23-9-24-27-17)31-11-4-2-10(3-5-11)18(19,20)21/h2-9H,1H3,(H,23,24,27)(H,25,28,30)
InChIKeyVMAZJHMKRWTEHZ-UHFFFAOYSA-N
MW478.49 g/mol
LogP3.90
Rot. Bonds6

About N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide

N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide (PubChem CID 25165510) has the molecular formula C18H13F3N8OS2 and a molecular weight of 478.49 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide
PubChem CID25165510
Molecular FormulaC18H13F3N8OS2
Molecular Weight478.49 g/mol
Exact Mass478.06
IUPAC NameN-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide
SMILESCn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F3N8OS2/c1-29-7-6-12(28-29)25-15(30)14-16(22-8-13(26-14)32-17-23-9-24-27-17)31-11-4-2-10(3-5-11)18(19,20)21/h2-9H,1H3,(H,23,24,27)(H,25,28,30)
InChIKeyVMAZJHMKRWTEHZ-UHFFFAOYSA-N
XLogP3.90
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 25166082
5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 22401460
3-[(6-amino-3-pyridinyl)sulfanyl]-N-pyrazin-2-yl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 142939879
4-(difluoromethylsulfanyl)-N-(1-methylpyrazol-3-yl)benzamide
CID 18152749
1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118489471
2-(4-fluorophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
CID 18152531
3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 23092577
5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)-1H-pyrazole-4-carboxamide
CID 16622153
3-[4-(dimethylsulfamoyl)phenyl]sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 23092579
4-iodo-1-methyl-N-(1-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 19262071
3-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-N-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 158518976
3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 23092539

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide (CID 25165510) is N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide is Cn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide?
The InChIKey is VMAZJHMKRWTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8OS2/c1-29-7-6-12(28-29)25-15(30)14-16(22-8-13(26-14)32-17-23-9-24-27-17)31-11-4-2-10(3-5-11)18(19,20)21/h2-9H,1H3,(H,23,24,27)(H,25,28,30).
What are the key properties of N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide?
N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide has a molecular weight of 478.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine-2-carboxamide is sourced from PubChem (CID 25165510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).