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

C21H20N8O2S — CID 6891269

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N8O2S/c1-13-3-7-15(8-4-13)11-23-25-21(30)18-17(12-32-16-9-5-14(2)6-10-16)29(28-24-18)20-19(22)26-31-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)/b23-11+
InChIKeySUOHQLHVUCBDDI-FOKLQQMPSA-N
MW448.51 g/mol
LogP2.91
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6891269) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
PubChem CID6891269
Molecular FormulaC21H20N8O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N8O2S/c1-13-3-7-15(8-4-13)11-23-25-21(30)18-17(12-32-16-9-5-14(2)6-10-16)29(28-24-18)20-19(22)26-31-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)/b23-11+
InChIKeySUOHQLHVUCBDDI-FOKLQQMPSA-N
XLogP2.91
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.91
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)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 3346818
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-chlorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 4208380
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3556469
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6054695
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3284077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6046159
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(E)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
CID 6889641
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)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (CID 6891269) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The InChIKey is SUOHQLHVUCBDDI-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-13-3-7-15(8-4-13)11-23-25-21(30)18-17(12-32-16-9-5-14(2)6-10-16)29(28-24-18)20-19(22)26-31-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)/b23-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.91, 7 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)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6891269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).