methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate

C22H21N5O3 — CID 170351526

IUPACmethyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cn(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1)C(C)C
InChIInChI=1S/C22H21N5O3/c1-13(2)21(22(29)30-3)19-12-27(26-25-19)15-8-9-17-14(10-15)11-18(24-23-17)16-6-4-5-7-20(16)28/h4-13,21,28H,1-3H3
InChIKeyGSEGJXBISZCWST-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate

methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate (PubChem CID 170351526) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate
PubChem CID170351526
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Namemethyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cn(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1)C(C)C
InChIInChI=1S/C22H21N5O3/c1-13(2)21(22(29)30-3)19-12-27(26-25-19)15-8-9-17-14(10-15)11-18(24-23-17)16-6-4-5-7-20(16)28/h4-13,21,28H,1-3H3
InChIKeyGSEGJXBISZCWST-UHFFFAOYSA-N
XLogP3.50
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate (CID 170351526) is methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate is COC(=O)C(c1cn(-c2ccc3nnc(-c4ccccc4O)cc3c2)nn1)C(C)C.
What is the InChIKey of methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate?
The InChIKey is GSEGJXBISZCWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13(2)21(22(29)30-3)19-12-27(26-25-19)15-8-9-17-14(10-15)11-18(24-23-17)16-6-4-5-7-20(16)28/h4-13,21,28H,1-3H3.
What are the key properties of methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate?
methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate has a molecular weight of 403.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-4-yl]-3-methylbutanoate is sourced from PubChem (CID 170351526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).