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

C13H11BrN8O2 — CID 1035454

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc(Br)cc2)nnn1-c1nonc1N
InChIInChI=1S/C13H11BrN8O2/c1-7-10(17-21-22(7)12-11(15)19-24-20-12)13(23)18-16-6-8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,19)(H,18,23)
InChIKeyQZQGFJBPESEXBV-UHFFFAOYSA-N
MW391.19 g/mol
LogP1.07
Rot. Bonds4

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 1035454) has the molecular formula C13H11BrN8O2 and a molecular weight of 391.19 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID1035454
Molecular FormulaC13H11BrN8O2
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2ccc(Br)cc2)nnn1-c1nonc1N
InChIInChI=1S/C13H11BrN8O2/c1-7-10(17-21-22(7)12-11(15)19-24-20-12)13(23)18-16-6-8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,19)(H,18,23)
InChIKeyQZQGFJBPESEXBV-UHFFFAOYSA-N
XLogP1.07
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 51.07
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-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
CID 691878
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
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-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide
CID 175602525

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 1035454) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NN=Cc2ccc(Br)cc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is QZQGFJBPESEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN8O2/c1-7-10(17-21-22(7)12-11(15)19-24-20-12)13(23)18-16-6-8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,19)(H,18,23).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 391.19 g/mol, XLogP of 1.07, 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-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 1035454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).