2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol

C13H13N5OS — CID 118949246

IUPAC2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol
SMILESNc1cc(SC(CO)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C13H13N5OS/c14-11-6-9(12-13(15-11)17-18-16-12)20-10(7-19)8-4-2-1-3-5-8/h1-6,10,19H,7H2,(H3,14,15,16,17,18)
InChIKeyKDIJZXNSOPZYOT-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.76
Rot. Bonds4

About 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol

2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol (PubChem CID 118949246) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol.

Molecular Properties

Compound Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol
PubChem CID118949246
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol
SMILESNc1cc(SC(CO)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C13H13N5OS/c14-11-6-9(12-13(15-11)17-18-16-12)20-10(7-19)8-4-2-1-3-5-8/h1-6,10,19H,7H2,(H3,14,15,16,17,18)
InChIKeyKDIJZXNSOPZYOT-UHFFFAOYSA-N
XLogP1.76
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-((2-Fluorobenzyl)thio)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130365202
US10981879, Example 10
CID 118949165
US10981879, Example 99
CID 130365145
US10981879, Example 121
CID 130365153
US10981879, Example 68
CID 130365160
US10981879, Example 30
CID 130365180
US10981879, Example 47
CID 130365183
US10981879, Example 39
CID 130365189
US10981879, Example 19
CID 130365193
US10981879, Example 5
CID 130365194
US10981879, Example 38
CID 130365200
US10981879, Example 56
CID 130365240

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol?
The IUPAC name of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol (CID 118949246) is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol.
What is the SMILES notation for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol?
The canonical SMILES for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol is Nc1cc(SC(CO)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol?
The InChIKey is KDIJZXNSOPZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c14-11-6-9(12-13(15-11)17-18-16-12)20-10(7-19)8-4-2-1-3-5-8/h1-6,10,19H,7H2,(H3,14,15,16,17,18).
What are the key properties of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol?
2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol has a molecular weight of 287.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylethanol is sourced from PubChem (CID 118949246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).