[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium

C18H25N10O2+ — CID 4103942

IUPAC[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium
SMILESCCC[NH+](CCC)Cc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N
InChIInChI=1S/C18H24N10O2/c1-3-8-27(9-4-2)12-14-15(22-26-28(14)17-16(19)24-30-25-17)18(29)23-21-11-13-6-5-7-20-10-13/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,19,24)(H,23,29)/p+1
InChIKeyAYYWYRLNTOPOJA-UHFFFAOYSA-O
MW413.47 g/mol
LogP-0.40
Rot. Bonds10

About [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium (PubChem CID 4103942) has the molecular formula C18H25N10O2+ and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium.

Molecular Properties

Compound Name[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium
PubChem CID4103942
Molecular FormulaC18H25N10O2+
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium
SMILESCCC[NH+](CCC)Cc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N
InChIInChI=1S/C18H24N10O2/c1-3-8-27(9-4-2)12-14-15(22-26-28(14)17-16(19)24-30-25-17)18(29)23-21-11-13-6-5-7-20-10-13/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,19,24)(H,23,29)/p+1
InChIKeyAYYWYRLNTOPOJA-UHFFFAOYSA-O
XLogP-0.40
TPSA154.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
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

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)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 6056266
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 6295135
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 4685702
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium?
The IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium (CID 4103942) is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium.
What is the SMILES notation for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium?
The canonical SMILES for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium is CCC[NH+](CCC)Cc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N.
What is the InChIKey of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium?
The InChIKey is AYYWYRLNTOPOJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N10O2/c1-3-8-27(9-4-2)12-14-15(22-26-28(14)17-16(19)24-30-25-17)18(29)23-21-11-13-6-5-7-20-10-13/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,19,24)(H,23,29)/p+1.
What are the key properties of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium?
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium has a molecular weight of 413.47 g/mol, XLogP of -0.40, 10 rotatable bonds, 3 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)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium is sourced from PubChem (CID 4103942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).