3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

C16H10ClN5O2S — CID 172564096

IUPAC3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cn4ccc(Cl)cc4n3)n[nH]c2=S)c1
InChIInChI=1S/C16H10ClN5O2S/c17-10-4-5-21-8-12(18-13(21)7-10)14-19-20-16(25)22(14)11-3-1-2-9(6-11)15(23)24/h1-8H,(H,20,25)(H,23,24)
InChIKeySOKVZFUQYRUEPV-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.60
Rot. Bonds3

About 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 172564096) has the molecular formula C16H10ClN5O2S and a molecular weight of 371.81 g/mol. Its IUPAC name is 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
PubChem CID172564096
Molecular FormulaC16H10ClN5O2S
Molecular Weight371.81 g/mol
Exact Mass371.02
IUPAC Name3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(-c3cn4ccc(Cl)cc4n3)n[nH]c2=S)c1
InChIInChI=1S/C16H10ClN5O2S/c17-10-4-5-21-8-12(18-13(21)7-10)14-19-20-16(25)22(14)11-3-1-2-9(6-11)15(23)24/h1-8H,(H,20,25)(H,23,24)
InChIKeySOKVZFUQYRUEPV-UHFFFAOYSA-N
XLogP3.60
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (CID 172564096) is 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is O=C(O)c1cccc(-n2c(-c3cn4ccc(Cl)cc4n3)n[nH]c2=S)c1.
What is the InChIKey of 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is SOKVZFUQYRUEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O2S/c17-10-4-5-21-8-12(18-13(21)7-10)14-19-20-16(25)22(14)11-3-1-2-9(6-11)15(23)24/h1-8H,(H,20,25)(H,23,24).
What are the key properties of 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 371.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-chloroimidazo[1,2-a]pyridin-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 172564096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).