7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C14H9F6N5S — CID 130365189

IUPAC7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cc(C(F)(F)F)ccc2C(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C14H9F6N5S/c15-13(16,17)7-1-2-8(14(18,19)20)6(3-7)5-26-9-4-10(21)22-12-11(9)23-25-24-12/h1-4H,5H2,(H3,21,22,23,24,25)
InChIKeyICHRPMIPFRCMLB-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.26
Rot. Bonds3

About 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130365189) has the molecular formula C14H9F6N5S and a molecular weight of 393.32 g/mol. Its IUPAC name is 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130365189
Molecular FormulaC14H9F6N5S
Molecular Weight393.32 g/mol
Exact Mass393.05
IUPAC Name7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2cc(C(F)(F)F)ccc2C(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C14H9F6N5S/c15-13(16,17)7-1-2-8(14(18,19)20)6(3-7)5-26-9-4-10(21)22-12-11(9)23-25-24-12/h1-4H,5H2,(H3,21,22,23,24,25)
InChIKeyICHRPMIPFRCMLB-UHFFFAOYSA-N
XLogP4.26
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130365189) is 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2cc(C(F)(F)F)ccc2C(F)(F)F)c2n[nH]nc2n1.
What is the InChIKey of 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is ICHRPMIPFRCMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N5S/c15-13(16,17)7-1-2-8(14(18,19)20)6(3-7)5-26-9-4-10(21)22-12-11(9)23-25-24-12/h1-4H,5H2,(H3,21,22,23,24,25).
What are the key properties of 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 393.32 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130365189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).