1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide

C18H16N8O3 — CID 1249452

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
SMILESCOCc1c(C(=O)NN=Cc2cccc3ccccc23)nnn1-c1nonc1N
InChIInChI=1S/C18H16N8O3/c1-28-10-14-15(21-25-26(14)17-16(19)23-29-24-17)18(27)22-20-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-9H,10H2,1H3,(H2,19,23)(H,22,27)
InChIKeyVVKWYFAYAFLLCA-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.30
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide (PubChem CID 1249452) has the molecular formula C18H16N8O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
PubChem CID1249452
Molecular FormulaC18H16N8O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
SMILESCOCc1c(C(=O)NN=Cc2cccc3ccccc23)nnn1-c1nonc1N
InChIInChI=1S/C18H16N8O3/c1-28-10-14-15(21-25-26(14)17-16(19)23-29-24-17)18(27)22-20-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-9H,10H2,1H3,(H2,19,23)(H,22,27)
InChIKeyVVKWYFAYAFLLCA-UHFFFAOYSA-N
XLogP1.30
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.30
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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
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)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
CID 46495556
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054114
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)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 3677150
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)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500251

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide (CID 1249452) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide is COCc1c(C(=O)NN=Cc2cccc3ccccc23)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide?
The InChIKey is VVKWYFAYAFLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3/c1-28-10-14-15(21-25-26(14)17-16(19)23-29-24-17)18(27)22-20-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-9H,10H2,1H3,(H2,19,23)(H,22,27).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 1249452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).