3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid

C23H14ClN5O2 — CID 177237124

IUPAC3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H14ClN5O2/c24-17-7-4-14(5-8-17)22-27-21(15-6-9-19-20(13-15)26-11-10-25-19)28-29(22)18-3-1-2-16(12-18)23(30)31/h1-13H,(H,30,31)
InChIKeyWNUQHYWBMDJEHA-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.90
Rot. Bonds4

About 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid

3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 177237124) has the molecular formula C23H14ClN5O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
PubChem CID177237124
Molecular FormulaC23H14ClN5O2
Molecular Weight427.85 g/mol
Exact Mass427.08
IUPAC Name3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H14ClN5O2/c24-17-7-4-14(5-8-17)22-27-21(15-6-9-19-20(13-15)26-11-10-25-19)28-29(22)18-3-1-2-16(12-18)23(30)31/h1-13H,(H,30,31)
InChIKeyWNUQHYWBMDJEHA-UHFFFAOYSA-N
XLogP4.90
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060
3-[3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 177237177
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
CID 177236989
quinoxaline-6-carboxylic acid chloride
CID 86626600
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
3-(4-chlorophenyl)benzoic acid
CID 2757419
6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline
CID 177237091

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid (CID 177237124) is 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)nc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is WNUQHYWBMDJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O2/c24-17-7-4-14(5-8-17)22-27-21(15-6-9-19-20(13-15)26-11-10-25-19)28-29(22)18-3-1-2-16(12-18)23(30)31/h1-13H,(H,30,31).
What are the key properties of 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid?
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 427.85 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 177237124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).