1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide

C12H9BrN8O2 — CID 175602525

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1cc(C(=O)N/N=C/c2ccc(Br)cc2)nn1
InChIInChI=1S/C12H9BrN8O2/c13-8-3-1-7(2-4-8)5-15-17-12(22)9-6-21(20-16-9)11-10(14)18-23-19-11/h1-6H,(H2,14,18)(H,17,22)/b15-5+
InChIKeyKELKWARCMBWQIO-PJQLUOCWSA-N
MW377.16 g/mol
LogP0.76
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 175602525) has the molecular formula C12H9BrN8O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide
PubChem CID175602525
Molecular FormulaC12H9BrN8O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1cc(C(=O)N/N=C/c2ccc(Br)cc2)nn1
InChIInChI=1S/C12H9BrN8O2/c13-8-3-1-7(2-4-8)5-15-17-12(22)9-6-21(20-16-9)11-10(14)18-23-19-11/h1-6H,(H2,14,18)(H,17,22)/b15-5+
InChIKeyKELKWARCMBWQIO-PJQLUOCWSA-N
XLogP0.76
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]triazole-4-carboxamide
CID 175602530
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chlorophenyl)methylideneamino]triazole-4-carboxamide
CID 175602536
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide
CID 175318332
2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 175602527
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 175318365
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4182012
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6881562

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide (CID 175602525) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1cc(C(=O)N/N=C/c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is KELKWARCMBWQIO-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9BrN8O2/c13-8-3-1-7(2-4-8)5-15-17-12(22)9-6-21(20-16-9)11-10(14)18-23-19-11/h1-6H,(H2,14,18)(H,17,22)/b15-5+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 377.16 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 175602525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).