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

C20H17FN8O2S — CID 3556469

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
SMILESCc1ccc(SCc2c(C(=O)NN=Cc3cccc(F)c3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C20H17FN8O2S/c1-12-5-7-15(8-6-12)32-11-16-17(24-28-29(16)19-18(22)26-31-27-19)20(30)25-23-10-13-3-2-4-14(21)9-13/h2-10H,11H2,1H3,(H2,22,26)(H,25,30)
InChIKeyYMMPJLRSLHWZHV-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.74
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 3556469) has the molecular formula C20H17FN8O2S and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
PubChem CID3556469
Molecular FormulaC20H17FN8O2S
Molecular Weight452.48 g/mol
Exact Mass452.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
SMILESCc1ccc(SCc2c(C(=O)NN=Cc3cccc(F)c3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C20H17FN8O2S/c1-12-5-7-15(8-6-12)32-11-16-17(24-28-29(16)19-18(22)26-31-27-19)20(30)25-23-10-13-3-2-4-14(21)9-13/h2-10H,11H2,1H3,(H2,22,26)(H,25,30)
InChIKeyYMMPJLRSLHWZHV-UHFFFAOYSA-N
XLogP2.74
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.74
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-[(3-chlorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 4208380
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)-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-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5436107
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)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide
CID 46495264
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)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
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-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(5-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 3284077

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (CID 3556469) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is Cc1ccc(SCc2c(C(=O)NN=Cc3cccc(F)c3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
The InChIKey is YMMPJLRSLHWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O2S/c1-12-5-7-15(8-6-12)32-11-16-17(24-28-29(16)19-18(22)26-31-27-19)20(30)25-23-10-13-3-2-4-14(21)9-13/h2-10H,11H2,1H3,(H2,22,26)(H,25,30).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.74, 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-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 3556469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).