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

C13H11N5O2S — CID 135259726

IUPAC2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid
SMILESNc1cc(SC(C(=O)O)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C13H11N5O2S/c14-9-6-8(10-12(15-9)17-18-16-10)21-11(13(19)20)7-4-2-1-3-5-7/h1-6,11H,(H,19,20)(H3,14,15,16,17,18)
InChIKeyIFFYDRWVGHHKFQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.85
Rot. Bonds4

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

2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 135259726) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid
PubChem CID135259726
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid
SMILESNc1cc(SC(C(=O)O)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C13H11N5O2S/c14-9-6-8(10-12(15-9)17-18-16-10)21-11(13(19)20)7-4-2-1-3-5-7/h1-6,11H,(H,19,20)(H3,14,15,16,17,18)
InChIKeyIFFYDRWVGHHKFQ-UHFFFAOYSA-N
XLogP1.85
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid (CID 135259726) is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid is Nc1cc(SC(C(=O)O)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is IFFYDRWVGHHKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-9-6-8(10-12(15-9)17-18-16-10)21-11(13(19)20)7-4-2-1-3-5-7/h1-6,11H,(H,19,20)(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-phenylacetic acid?
2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 301.33 g/mol, XLogP of 1.85, 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-phenylacetic acid is sourced from PubChem (CID 135259726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).