2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

C22H18N6O3 — CID 170351106

IUPAC2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(-c2cc3cc(-c4ccccc4O)nnc3cc2C#N)nn1
InChIInChI=1S/C22H18N6O3/c1-12(2)21(22(30)31)28-11-19(26-27-28)16-7-13-8-18(15-5-3-4-6-20(15)29)25-24-17(13)9-14(16)10-23/h3-9,11-12,21,29H,1-2H3,(H,30,31)
InChIKeyWDJHCLDRNPAOOY-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351106) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170351106
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(-c2cc3cc(-c4ccccc4O)nnc3cc2C#N)nn1
InChIInChI=1S/C22H18N6O3/c1-12(2)21(22(30)31)28-11-19(26-27-28)16-7-13-8-18(15-5-3-4-6-20(15)29)25-24-17(13)9-14(16)10-23/h3-9,11-12,21,29H,1-2H3,(H,30,31)
InChIKeyWDJHCLDRNPAOOY-UHFFFAOYSA-N
XLogP3.41
TPSA137.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170350908
2-[4-[3-(2-Hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170350912
(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170350969
2-[4-[3-[2-(Methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170350970
(2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170351029
2-[4-[7-Cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170351034
(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170351103
(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170351188
2-[4-[6-[3-(2-Hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
CID 170351191
2-[4-[6-[3-(2-Hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid
CID 170351217
2-[1-[3-(2-Hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoic acid
CID 170351303
Methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate
CID 170351526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170351106) is 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(-c2cc3cc(-c4ccccc4O)nnc3cc2C#N)nn1.
What is the InChIKey of 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is WDJHCLDRNPAOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-12(2)21(22(30)31)28-11-19(26-27-28)16-7-13-8-18(15-5-3-4-6-20(15)29)25-24-17(13)9-14(16)10-23/h3-9,11-12,21,29H,1-2H3,(H,30,31).
What are the key properties of 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 414.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).