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

C18H11F3N6OS3 — CID 10412882

IUPACN-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide
SMILESO=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N6OS3/c19-18(20,21)10-1-3-11(4-2-10)30-12-5-6-13(31-17-23-9-24-27-17)25-14(12)15(28)26-16-22-7-8-29-16/h1-9H,(H,22,26,28)(H,23,24,27)
InChIKeyWYLCYSOJGCGVAN-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.23
Rot. Bonds6

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

N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide (PubChem CID 10412882) has the molecular formula C18H11F3N6OS3 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide
PubChem CID10412882
Molecular FormulaC18H11F3N6OS3
Molecular Weight480.52 g/mol
Exact Mass480.01
IUPAC NameN-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide
SMILESO=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N6OS3/c19-18(20,21)10-1-3-11(4-2-10)30-12-5-6-13(31-17-23-9-24-27-17)25-14(12)15(28)26-16-22-7-8-29-16/h1-9H,(H,22,26,28)(H,23,24,27)
InChIKeyWYLCYSOJGCGVAN-UHFFFAOYSA-N
XLogP5.23
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide (CID 10412882) is N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide is O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide?
The InChIKey is WYLCYSOJGCGVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6OS3/c19-18(20,21)10-1-3-11(4-2-10)30-12-5-6-13(31-17-23-9-24-27-17)25-14(12)15(28)26-16-22-7-8-29-16/h1-9H,(H,22,26,28)(H,23,24,27).
What are the key properties of N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide?
N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 10412882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).