6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide

C9H6ClF3N6OS — CID 133369537

IUPAC6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide
SMILESNC(=O)c1cnc(Sc2nnc(C(F)(F)F)n2N)c(Cl)c1
InChIInChI=1S/C9H6ClF3N6OS/c10-4-1-3(5(14)20)2-16-6(4)21-8-18-17-7(19(8)15)9(11,12)13/h1-2H,15H2,(H2,14,20)
InChIKeyRXYPPLWGJJHSHU-UHFFFAOYSA-N
MW338.70 g/mol
LogP1.31
Rot. Bonds3

About 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide

6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide (PubChem CID 133369537) has the molecular formula C9H6ClF3N6OS and a molecular weight of 338.70 g/mol. Its IUPAC name is 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide
PubChem CID133369537
Molecular FormulaC9H6ClF3N6OS
Molecular Weight338.70 g/mol
Exact Mass338.00
IUPAC Name6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide
SMILESNC(=O)c1cnc(Sc2nnc(C(F)(F)F)n2N)c(Cl)c1
InChIInChI=1S/C9H6ClF3N6OS/c10-4-1-3(5(14)20)2-16-6(4)21-8-18-17-7(19(8)15)9(11,12)13/h1-2H,15H2,(H2,14,20)
InChIKeyRXYPPLWGJJHSHU-UHFFFAOYSA-N
XLogP1.31
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide?
The IUPAC name of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide (CID 133369537) is 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide?
The canonical SMILES for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide is NC(=O)c1cnc(Sc2nnc(C(F)(F)F)n2N)c(Cl)c1.
What is the InChIKey of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide?
The InChIKey is RXYPPLWGJJHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6OS/c10-4-1-3(5(14)20)2-16-6(4)21-8-18-17-7(19(8)15)9(11,12)13/h1-2H,15H2,(H2,14,20).
What are the key properties of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide?
6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide has a molecular weight of 338.70 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-chloropyridine-3-carboxamide is sourced from PubChem (CID 133369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).