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

C17H18BrN9O2 — CID 44726546

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H18BrN9O2/c18-12-5-3-4-11(8-12)9-20-22-17(28)14-13(10-26-6-1-2-7-26)21-25-27(14)16-15(19)23-29-24-16/h3-5,8-9H,1-2,6-7,10H2,(H2,19,23)(H,22,28)/b20-9+
InChIKeyLDFIRQJMCRSTDD-AWQFTUOYSA-N
MW460.30 g/mol
LogP1.35
Rot. Bonds6

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 44726546) has the molecular formula C17H18BrN9O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
PubChem CID44726546
Molecular FormulaC17H18BrN9O2
Molecular Weight460.30 g/mol
Exact Mass459.08
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C17H18BrN9O2/c18-12-5-3-4-11(8-12)9-20-22-17(28)14-13(10-26-6-1-2-7-26)21-25-27(14)16-15(19)23-29-24-16/h3-5,8-9H,1-2,6-7,10H2,(H2,19,23)(H,22,28)/b20-9+
InChIKeyLDFIRQJMCRSTDD-AWQFTUOYSA-N
XLogP1.35
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 135615666
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 44726497
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 44726513
[2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate
CID 45053988
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 45053363
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 44726943
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 3452894
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 5076014
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 44726381
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 44726942
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 44726514
methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 44726363

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 44726546) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cccc(Br)c1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The InChIKey is LDFIRQJMCRSTDD-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H18BrN9O2/c18-12-5-3-4-11(8-12)9-20-22-17(28)14-13(10-26-6-1-2-7-26)21-25-27(14)16-15(19)23-29-24-16/h3-5,8-9H,1-2,6-7,10H2,(H2,19,23)(H,22,28)/b20-9+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 460.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).