3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

C19H16N8O3 — CID 44726469

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C19H16N8O3/c1-29-14-9-7-12(8-10-14)11-21-23-19(28)16-15(13-5-3-2-4-6-13)22-26-27(16)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+
InChIKeyKELLVEZTHRABFJ-SRZZPIQSSA-N
MW404.39 g/mol
LogP1.67
Rot. Bonds6

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 44726469) has the molecular formula C19H16N8O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID44726469
Molecular FormulaC19H16N8O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C19H16N8O3/c1-29-14-9-7-12(8-10-14)11-21-23-19(28)16-15(13-5-3-2-4-6-13)22-26-27(16)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+
InChIKeyKELLVEZTHRABFJ-SRZZPIQSSA-N
XLogP1.67
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.67
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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5162781
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4176425
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4182012
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 3857021
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727006
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6174340
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6166955
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727071
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4623303
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727027
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3599070
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide
CID 6064850

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 44726469) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is KELLVEZTHRABFJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16N8O3/c1-29-14-9-7-12(8-10-14)11-21-23-19(28)16-15(13-5-3-2-4-6-13)22-26-27(16)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)/b21-11+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 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)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 44726469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).