[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol

C19H15F3N6O3 — CID 126680018

IUPAC[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
SMILESNc1cc(OCc2ccc(-c3ccc(CO)nc3)cc2OC(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C19H15F3N6O3/c20-19(21,22)31-14-5-10(11-3-4-13(8-29)24-7-11)1-2-12(14)9-30-15-6-16(23)25-18-17(15)26-28-27-18/h1-7,29H,8-9H2,(H3,23,25,26,27,28)
InChIKeyYIQXAOHOHGUUNW-UHFFFAOYSA-N
MW432.36 g/mol
LogP2.97
Rot. Bonds6

About [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol

[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol (PubChem CID 126680018) has the molecular formula C19H15F3N6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
PubChem CID126680018
Molecular FormulaC19H15F3N6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Name[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
SMILESNc1cc(OCc2ccc(-c3ccc(CO)nc3)cc2OC(F)(F)F)c2n[nH]nc2n1
InChIInChI=1S/C19H15F3N6O3/c20-19(21,22)31-14-5-10(11-3-4-13(8-29)24-7-11)1-2-12(14)9-30-15-6-16(23)25-18-17(15)26-28-27-18/h1-7,29H,8-9H2,(H3,23,25,26,27,28)
InChIKeyYIQXAOHOHGUUNW-UHFFFAOYSA-N
XLogP2.97
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol?
The IUPAC name of [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol (CID 126680018) is [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol is Nc1cc(OCc2ccc(-c3ccc(CO)nc3)cc2OC(F)(F)F)c2n[nH]nc2n1.
What is the InChIKey of [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol?
The InChIKey is YIQXAOHOHGUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3/c20-19(21,22)31-14-5-10(11-3-4-13(8-29)24-7-11)1-2-12(14)9-30-15-6-16(23)25-18-17(15)26-28-27-18/h1-7,29H,8-9H2,(H3,23,25,26,27,28).
What are the key properties of [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol?
[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol has a molecular weight of 432.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol is sourced from PubChem (CID 126680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).