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

C13H10ClN5O2S — CID 135259731

IUPAC2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid
SMILESNc1cc(SC(C(=O)O)c2ccccc2Cl)c2n[nH]nc2n1
InChIInChI=1S/C13H10ClN5O2S/c14-7-4-2-1-3-6(7)11(13(20)21)22-8-5-9(15)16-12-10(8)17-19-18-12/h1-5,11H,(H,20,21)(H3,15,16,17,18,19)
InChIKeyTWWYTJXAGRHZTC-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.51
Rot. Bonds4

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

2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid (PubChem CID 135259731) has the molecular formula C13H10ClN5O2S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid
PubChem CID135259731
Molecular FormulaC13H10ClN5O2S
Molecular Weight335.78 g/mol
Exact Mass335.02
IUPAC Name2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid
SMILESNc1cc(SC(C(=O)O)c2ccccc2Cl)c2n[nH]nc2n1
InChIInChI=1S/C13H10ClN5O2S/c14-7-4-2-1-3-6(7)11(13(20)21)22-8-5-9(15)16-12-10(8)17-19-18-12/h1-5,11H,(H,20,21)(H3,15,16,17,18,19)
InChIKeyTWWYTJXAGRHZTC-UHFFFAOYSA-N
XLogP2.51
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.51
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-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid (CID 135259731) is 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid is Nc1cc(SC(C(=O)O)c2ccccc2Cl)c2n[nH]nc2n1.
What is the InChIKey of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid?
The InChIKey is TWWYTJXAGRHZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2S/c14-7-4-2-1-3-6(7)11(13(20)21)22-8-5-9(15)16-12-10(8)17-19-18-12/h1-5,11H,(H,20,21)(H3,15,16,17,18,19).
What are the key properties of 2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid?
2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanyl]-2-(2-chlorophenyl)acetic acid has a molecular weight of 335.78 g/mol, XLogP of 2.51, 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-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 135259731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).