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

C22H18N6O3 — CID 170351103

IUPAC(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](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)/t21-/m0/s1
InChIKeyWDJHCLDRNPAOOY-NRFANRHFSA-N
MW414.43 g/mol
LogP3.41
Rot. Bonds5

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

(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351103) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170351103
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](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)/t21-/m0/s1
InChIKeyWDJHCLDRNPAOOY-NRFANRHFSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170351103) is (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)n1cc(-c2cc3cc(-c4ccccc4O)nnc3cc2C#N)nn1.
What is the InChIKey of (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is WDJHCLDRNPAOOY-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
(2S)-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 (2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).