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

C17H16F3N9S — CID 130365258

IUPAC7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCN(C)c1cc(-n2cc(CSc3cc(N)nc4n[nH]nc34)c(C(F)(F)F)n2)ccn1
InChIInChI=1S/C17H16F3N9S/c1-28(2)13-5-10(3-4-22-13)29-7-9(15(26-29)17(18,19)20)8-30-11-6-12(21)23-16-14(11)24-27-25-16/h3-7H,8H2,1-2H3,(H3,21,23,24,25,27)
InChIKeyTUCUPBYXTJXHOD-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.89
Rot. Bonds5

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

7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130365258) has the molecular formula C17H16F3N9S and a molecular weight of 435.44 g/mol. Its IUPAC name is 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130365258
Molecular FormulaC17H16F3N9S
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC Name7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESCN(C)c1cc(-n2cc(CSc3cc(N)nc4n[nH]nc34)c(C(F)(F)F)n2)ccn1
InChIInChI=1S/C17H16F3N9S/c1-28(2)13-5-10(3-4-22-13)29-7-9(15(26-29)17(18,19)20)8-30-11-6-12(21)23-16-14(11)24-27-25-16/h3-7H,8H2,1-2H3,(H3,21,23,24,25,27)
InChIKeyTUCUPBYXTJXHOD-UHFFFAOYSA-N
XLogP2.89
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130365258) is 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is CN(C)c1cc(-n2cc(CSc3cc(N)nc4n[nH]nc34)c(C(F)(F)F)n2)ccn1.
What is the InChIKey of 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is TUCUPBYXTJXHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N9S/c1-28(2)13-5-10(3-4-22-13)29-7-9(15(26-29)17(18,19)20)8-30-11-6-12(21)23-16-14(11)24-27-25-16/h3-7H,8H2,1-2H3,(H3,21,23,24,25,27).
What are the key properties of 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 435.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[2-(dimethylamino)-4-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).