1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C22H31N9O5 — CID 92650895

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCCN(CCC)Cc1c(C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H31N9O5/c1-6-8-30(9-7-2)13-15-18(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-12-14-10-16(33-3)19(35-5)17(11-14)34-4/h10-12H,6-9,13H2,1-5H3,(H2,23,27)(H,26,32)/b24-12-
InChIKeyQZIWSQMUUIAIDL-MSXFZWOLSA-N
MW501.55 g/mol
LogP1.64
Rot. Bonds13

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 92650895) has the molecular formula C22H31N9O5 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID92650895
Molecular FormulaC22H31N9O5
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCCN(CCC)Cc1c(C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H31N9O5/c1-6-8-30(9-7-2)13-15-18(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-12-14-10-16(33-3)19(35-5)17(11-14)34-4/h10-12H,6-9,13H2,1-5H3,(H2,23,27)(H,26,32)/b24-12-
InChIKeyQZIWSQMUUIAIDL-MSXFZWOLSA-N
XLogP1.64
TPSA168.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 4623433
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500267
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-(furan-3-ylmethylideneamino)triazole-4-carboxamide
CID 4103764
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500251
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2024271
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 6889018
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 3339183
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 135538884
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-methoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 3286670
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 92650895) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCCN(CCC)Cc1c(C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is QZIWSQMUUIAIDL-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H31N9O5/c1-6-8-30(9-7-2)13-15-18(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-12-14-10-16(33-3)19(35-5)17(11-14)34-4/h10-12H,6-9,13H2,1-5H3,(H2,23,27)(H,26,32)/b24-12-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.64, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 92650895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).