4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid

C21H16N4O2S — CID 162671399

IUPAC4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCc1cc(Sc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O2S/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyAPXIBVLDYBRJQY-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.49
Rot. Bonds5

About 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid

4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid (PubChem CID 162671399) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid
PubChem CID162671399
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCc1cc(Sc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O2S/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyAPXIBVLDYBRJQY-UHFFFAOYSA-N
XLogP4.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid (CID 162671399) is 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid is Cc1cc(Sc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid?
The InChIKey is APXIBVLDYBRJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27).
What are the key properties of 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid?
4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162671399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).