7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C16H11ClF3N7S — CID 130378566

IUPAC7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2c(C(F)(F)F)nn(-c3ccccc3)c2Cl)c2n[nH]nc2n1
InChIInChI=1S/C16H11ClF3N7S/c17-14-9(7-28-10-6-11(21)22-15-12(10)23-26-24-15)13(16(18,19)20)25-27(14)8-4-2-1-3-5-8/h1-6H,7H2,(H3,21,22,23,24,26)
InChIKeyCFPNWVTVWSLCKX-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.09
Rot. Bonds4

About 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130378566) has the molecular formula C16H11ClF3N7S and a molecular weight of 425.83 g/mol. Its IUPAC name is 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130378566
Molecular FormulaC16H11ClF3N7S
Molecular Weight425.83 g/mol
Exact Mass425.04
IUPAC Name7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2c(C(F)(F)F)nn(-c3ccccc3)c2Cl)c2n[nH]nc2n1
InChIInChI=1S/C16H11ClF3N7S/c17-14-9(7-28-10-6-11(21)22-15-12(10)23-26-24-15)13(16(18,19)20)25-27(14)8-4-2-1-3-5-8/h1-6H,7H2,(H3,21,22,23,24,26)
InChIKeyCFPNWVTVWSLCKX-UHFFFAOYSA-N
XLogP4.09
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130378566) is 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2c(C(F)(F)F)nn(-c3ccccc3)c2Cl)c2n[nH]nc2n1.
What is the InChIKey of 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is CFPNWVTVWSLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N7S/c17-14-9(7-28-10-6-11(21)22-15-12(10)23-26-24-15)13(16(18,19)20)25-27(14)8-4-2-1-3-5-8/h1-6H,7H2,(H3,21,22,23,24,26).
What are the key properties of 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 425.83 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130378566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).