decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate

C30H37N5O4 — CID 135972580

IUPACdecyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2nc(C)c3nc(-c4cc(NC(C)=O)ccc4O)[nH]n23)cc1
InChIInChI=1S/C30H37N5O4/c1-4-5-6-7-8-9-10-11-18-39-30(38)23-14-12-22(13-15-23)29-31-20(2)28-33-27(34-35(28)29)25-19-24(32-21(3)36)16-17-26(25)37/h12-17,19,37H,4-11,18H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyUABAOKVQXQWOCU-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.66
Rot. Bonds13

About decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate

decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate (PubChem CID 135972580) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate.

Molecular Properties

Compound Namedecyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate
PubChem CID135972580
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Namedecyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(-c2nc(C)c3nc(-c4cc(NC(C)=O)ccc4O)[nH]n23)cc1
InChIInChI=1S/C30H37N5O4/c1-4-5-6-7-8-9-10-11-18-39-30(38)23-14-12-22(13-15-23)29-31-20(2)28-33-27(34-35(28)29)25-19-24(32-21(3)36)16-17-26(25)37/h12-17,19,37H,4-11,18H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyUABAOKVQXQWOCU-UHFFFAOYSA-N
XLogP6.66
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
triacontyl 4-methylbenzoate
CID 151561667
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
decyl 3,4-dihydroxybenzoate
CID 10063047
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 86069336
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
pentyl pyridine-4-carboxylate
CID 531655
pentyl 4-[5-(4-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 3094549

Frequently Asked Questions

What is the IUPAC name of decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate?
The IUPAC name of decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate (CID 135972580) is decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate.
What is the SMILES notation for decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate?
The canonical SMILES for decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate is CCCCCCCCCCOC(=O)c1ccc(-c2nc(C)c3nc(-c4cc(NC(C)=O)ccc4O)[nH]n23)cc1.
What is the InChIKey of decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate?
The InChIKey is UABAOKVQXQWOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-4-5-6-7-8-9-10-11-18-39-30(38)23-14-12-22(13-15-23)29-31-20(2)28-33-27(34-35(28)29)25-19-24(32-21(3)36)16-17-26(25)37/h12-17,19,37H,4-11,18H2,1-3H3,(H,32,36)(H,33,34).
What are the key properties of decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate?
decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate has a molecular weight of 531.66 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[2-(5-acetamido-2-hydroxyphenyl)-7-methyl-3H-imidazo[1,5-b][1,2,4]triazol-5-yl]benzoate is sourced from PubChem (CID 135972580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).