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

C21H19N5O3 — CID 170350908

IUPAC(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1
InChIInChI=1S/C21H19N5O3/c1-12(2)20(21(28)29)26-11-18(24-25-26)13-7-8-16-14(9-13)10-17(23-22-16)15-5-3-4-6-19(15)27/h3-12,20,27H,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyYCIWAVIJZWKYOR-FQEVSTJZSA-N
MW389.42 g/mol
LogP3.54
Rot. Bonds5

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

(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170350908) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170350908
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1
InChIInChI=1S/C21H19N5O3/c1-12(2)20(21(28)29)26-11-18(24-25-26)13-7-8-16-14(9-13)10-17(23-22-16)15-5-3-4-6-19(15)27/h3-12,20,27H,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyYCIWAVIJZWKYOR-FQEVSTJZSA-N
XLogP3.54
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170350908) is (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)n1cc(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1.
What is the InChIKey of (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is YCIWAVIJZWKYOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12(2)20(21(28)29)26-11-18(24-25-26)13-7-8-16-14(9-13)10-17(23-22-16)15-5-3-4-6-19(15)27/h3-12,20,27H,1-2H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 389.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170350908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).