2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid

C22H14ClN5O2 — CID 66994823

IUPAC2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
InChIInChI=1S/C22H14ClN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30)
InChIKeyLJPOWVUYWNNDPJ-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.44
Rot. Bonds4

About 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid

2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid (PubChem CID 66994823) has the molecular formula C22H14ClN5O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
PubChem CID66994823
Molecular FormulaC22H14ClN5O2
Molecular Weight415.84 g/mol
Exact Mass415.08
IUPAC Name2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
InChIInChI=1S/C22H14ClN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30)
InChIKeyLJPOWVUYWNNDPJ-UHFFFAOYSA-N
XLogP4.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid (CID 66994823) is 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid?
The InChIKey is LJPOWVUYWNNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O2/c23-17-11-15(4-5-16(17)22(29)30)19-7-8-20-21(25-19)28(27-26-20)12-13-3-6-18-14(10-13)2-1-9-24-18/h1-11H,12H2,(H,29,30).
What are the key properties of 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid?
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid has a molecular weight of 415.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 66994823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).