[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium

C16H19N6O2Tl — CID 163440095

IUPAC[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium
SMILESCC(C)c1nc(-c2nn([Tl])c3ccnc(OC4CCOCC4)c23)n[nH]1
InChIInChI=1S/C16H19N6O2.Tl/c1-9(2)14-18-15(22-21-14)13-12-11(19-20-13)3-6-17-16(12)24-10-4-7-23-8-5-10;/h3,6,9-10H,4-5,7-8H2,1-2H3,(H-,18,19,20,21,22);/q-1;+1
InChIKeyAXUBLCVBUHTHJS-UHFFFAOYSA-N
MW531.75 g/mol
LogP1.83
Rot. Bonds4

About [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium

[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium (PubChem CID 163440095) has the molecular formula C16H19N6O2Tl and a molecular weight of 531.75 g/mol. Its IUPAC name is [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium.

Molecular Properties

Compound Name[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium
PubChem CID163440095
Molecular FormulaC16H19N6O2Tl
Molecular Weight531.75 g/mol
Exact Mass532.13
IUPAC Name[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium
SMILESCC(C)c1nc(-c2nn([Tl])c3ccnc(OC4CCOCC4)c23)n[nH]1
InChIInChI=1S/C16H19N6O2.Tl/c1-9(2)14-18-15(22-21-14)13-12-11(19-20-13)3-6-17-16(12)24-10-4-7-23-8-5-10;/h3,6,9-10H,4-5,7-8H2,1-2H3,(H-,18,19,20,21,22);/q-1;+1
InChIKeyAXUBLCVBUHTHJS-UHFFFAOYSA-N
XLogP1.83
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridine
CID 71037327
3-methyl-4-(oxan-4-yloxy)-2H-pyrazolo[4,3-c]pyridine
CID 59618824
4-[6-[4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 66825310
3-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942365
4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 71007805
3-(1H-indazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66826754
N-methyl-3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 66828941
4-bromo-3-chloro-2-(oxan-4-yloxy)pyridine
CID 134183071
(1R,5S)-8-[4-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 71007922
3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 66826839
3-iodo-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]phenyl]methanone
CID 159080527
2-[1-(oxan-4-yloxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4H-1,2,4-triazol-3-one
CID 175809035

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium?
The IUPAC name of [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium (CID 163440095) is [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium.
What is the SMILES notation for [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium?
The canonical SMILES for [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium is CC(C)c1nc(-c2nn([Tl])c3ccnc(OC4CCOCC4)c23)n[nH]1.
What is the InChIKey of [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium?
The InChIKey is AXUBLCVBUHTHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N6O2.Tl/c1-9(2)14-18-15(22-21-14)13-12-11(19-20-13)3-6-17-16(12)24-10-4-7-23-8-5-10;/h3,6,9-10H,4-5,7-8H2,1-2H3,(H-,18,19,20,21,22);/q-1;+1.
What are the key properties of [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium?
[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium has a molecular weight of 531.75 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium is sourced from PubChem (CID 163440095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).