1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide

C19H15ClN8O2 — CID 6889546

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N/N=C/c3ccccc3Cl)nnn2-c2nonc2N)cc1
InChIInChI=1S/C19H15ClN8O2/c1-11-6-8-12(9-7-11)16-15(23-27-28(16)18-17(21)25-30-26-18)19(29)24-22-10-13-4-2-3-5-14(13)20/h2-10H,1H3,(H2,21,25)(H,24,29)/b22-10+
InChIKeyFNYPNUYGDGRJFL-LSHDLFTRSA-N
MW422.84 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 6889546) has the molecular formula C19H15ClN8O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
PubChem CID6889546
Molecular FormulaC19H15ClN8O2
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N/N=C/c3ccccc3Cl)nnn2-c2nonc2N)cc1
InChIInChI=1S/C19H15ClN8O2/c1-11-6-8-12(9-7-11)16-15(23-27-28(16)18-17(21)25-30-26-18)19(29)24-22-10-13-4-2-3-5-14(13)20/h2-10H,1H3,(H2,21,25)(H,24,29)/b22-10+
InChIKeyFNYPNUYGDGRJFL-LSHDLFTRSA-N
XLogP2.63
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 135630423
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6161308
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6878278
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6868927
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide
CID 4859094
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 4859090
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
CID 6879120
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (CID 6889546) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-c2c(C(=O)N/N=C/c3ccccc3Cl)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is FNYPNUYGDGRJFL-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15ClN8O2/c1-11-6-8-12(9-7-11)16-15(23-27-28(16)18-17(21)25-30-26-18)19(29)24-22-10-13-4-2-3-5-14(13)20/h2-10H,1H3,(H2,21,25)(H,24,29)/b22-10+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 422.84 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6889546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).