1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide

C19H17N9O2 — CID 6878175

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CNc1ccccc1
InChIInChI=1S/C19H17N9O2/c20-17-18(26-30-25-17)28-15(12-21-14-9-5-2-6-10-14)16(23-27-28)19(29)24-22-11-13-7-3-1-4-8-13/h1-11,21H,12H2,(H2,20,25)(H,24,29)/b22-11+
InChIKeyTUEFEYQKYMUIJE-SSDVNMTOSA-N
MW403.41 g/mol
LogP1.61
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide (PubChem CID 6878175) has the molecular formula C19H17N9O2 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
PubChem CID6878175
Molecular FormulaC19H17N9O2
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CNc1ccccc1
InChIInChI=1S/C19H17N9O2/c20-17-18(26-30-25-17)28-15(12-21-14-9-5-2-6-10-14)16(23-27-28)19(29)24-22-11-13-7-3-1-4-8-13/h1-11,21H,12H2,(H2,20,25)(H,24,29)/b22-11+
InChIKeyTUEFEYQKYMUIJE-SSDVNMTOSA-N
XLogP1.61
TPSA149.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.61
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-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878177
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
CID 6374234
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6255937
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6074335
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2042125
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide
CID 136846336
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)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 6382496
4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 1113227

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide (CID 6878175) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CNc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide?
The InChIKey is TUEFEYQKYMUIJE-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H17N9O2/c20-17-18(26-30-25-17)28-15(12-21-14-9-5-2-6-10-14)16(23-27-28)19(29)24-22-11-13-7-3-1-4-8-13/h1-11,21H,12H2,(H2,20,25)(H,24,29)/b22-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 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-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6878175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).