1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide

C19H12BrN9O3 — CID 3132785

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c1-c1ccccc1
InChIInChI=1S/C19H12BrN9O3/c20-10-6-7-12-11(8-10)13(18(30)22-12)23-25-19(31)14-15(9-4-2-1-3-5-9)29(28-24-14)17-16(21)26-32-27-17/h1-8,22,30H,(H2,21,26)/b25-23+
InChIKeyAUTYRAMAEGXUEN-WJTDDFOZSA-N
MW494.27 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide (PubChem CID 3132785) has the molecular formula C19H12BrN9O3 and a molecular weight of 494.27 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide
PubChem CID3132785
Molecular FormulaC19H12BrN9O3
Molecular Weight494.27 g/mol
Exact Mass493.02
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c1-c1ccccc1
InChIInChI=1S/C19H12BrN9O3/c20-10-6-7-12-11(8-10)13(18(30)22-12)23-25-19(31)14-15(9-4-2-1-3-5-9)29(28-24-14)17-16(21)26-32-27-17/h1-8,22,30H,(H2,21,26)/b25-23+
InChIKeyAUTYRAMAEGXUEN-WJTDDFOZSA-N
XLogP3.77
TPSA173.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide (CID 3132785) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide?
The InChIKey is AUTYRAMAEGXUEN-WJTDDFOZSA-N. The full InChI is InChI=1S/C19H12BrN9O3/c20-10-6-7-12-11(8-10)13(18(30)22-12)23-25-19(31)14-15(9-4-2-1-3-5-9)29(28-24-14)17-16(21)26-32-27-17/h1-8,22,30H,(H2,21,26)/b25-23+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide has a molecular weight of 494.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3132785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).