1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide

C23H24N8O2S — CID 3346818

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccc(SCc2c(C(=O)NN=Cc3c(C)cc(C)cc3C)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H24N8O2S/c1-13-5-7-17(8-6-13)34-12-19-20(26-30-31(19)22-21(24)28-33-29-22)23(32)27-25-11-18-15(3)9-14(2)10-16(18)4/h5-11H,12H2,1-4H3,(H2,24,28)(H,27,32)
InChIKeyXGIQBJISYXOANM-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.52
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 3346818) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID3346818
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1ccc(SCc2c(C(=O)NN=Cc3c(C)cc(C)cc3C)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H24N8O2S/c1-13-5-7-17(8-6-13)34-12-19-20(26-30-31(19)22-21(24)28-33-29-22)23(32)27-25-11-18-15(3)9-14(2)10-16(18)4/h5-11H,12H2,1-4H3,(H2,24,28)(H,27,32)
InChIKeyXGIQBJISYXOANM-UHFFFAOYSA-N
XLogP3.52
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.52
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-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
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)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3284077
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 6890647
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-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135630418
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136815839
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-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2045742

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide (CID 3346818) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide is Cc1ccc(SCc2c(C(=O)NN=Cc3c(C)cc(C)cc3C)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is XGIQBJISYXOANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-13-5-7-17(8-6-13)34-12-19-20(26-30-31(19)22-21(24)28-33-29-22)23(32)27-25-11-18-15(3)9-14(2)10-16(18)4/h5-11H,12H2,1-4H3,(H2,24,28)(H,27,32).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 3.52, 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)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3346818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).