1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide

C17H23N9O3 — CID 4103764

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCCCN(CCC)Cc1c(C(=O)NN=Cc2ccoc2)nnn1-c1nonc1N
InChIInChI=1S/C17H23N9O3/c1-3-6-25(7-4-2)10-13-14(17(27)21-19-9-12-5-8-28-11-12)20-24-26(13)16-15(18)22-29-23-16/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,18,22)(H,21,27)
InChIKeyGRUQXVFDQCBPEG-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.21
Rot. Bonds10

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide (PubChem CID 4103764) has the molecular formula C17H23N9O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide
PubChem CID4103764
Molecular FormulaC17H23N9O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCCCN(CCC)Cc1c(C(=O)NN=Cc2ccoc2)nnn1-c1nonc1N
InChIInChI=1S/C17H23N9O3/c1-3-6-25(7-4-2)10-13-14(17(27)21-19-9-12-5-8-28-11-12)20-24-26(13)16-15(18)22-29-23-16/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,18,22)(H,21,27)
InChIKeyGRUQXVFDQCBPEG-UHFFFAOYSA-N
XLogP1.21
TPSA153.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide (CID 4103764) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide is CCCN(CCC)Cc1c(C(=O)NN=Cc2ccoc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide?
The InChIKey is GRUQXVFDQCBPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O3/c1-3-6-25(7-4-2)10-13-14(17(27)21-19-9-12-5-8-28-11-12)20-24-26(13)16-15(18)22-29-23-16/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H2,18,22)(H,21,27).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 4103764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).