1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide

C23H18N8O2S — CID 2043514

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2cccc3ccccc23)c1CSc1ccccc1
InChIInChI=1S/C23H18N8O2S/c24-21-22(29-33-28-21)31-19(14-34-17-10-2-1-3-11-17)20(26-30-31)23(32)27-25-13-16-9-6-8-15-7-4-5-12-18(15)16/h1-13H,14H2,(H2,24,28)(H,27,32)
InChIKeyPWZYDDSNBADJES-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.44
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 2043514) has the molecular formula C23H18N8O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
PubChem CID2043514
Molecular FormulaC23H18N8O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=Cc2cccc3ccccc23)c1CSc1ccccc1
InChIInChI=1S/C23H18N8O2S/c24-21-22(29-33-28-21)31-19(14-34-17-10-2-1-3-11-17)20(26-30-31)23(32)27-25-13-16-9-6-8-15-7-4-5-12-18(15)16/h1-13H,14H2,(H2,24,28)(H,27,32)
InChIKeyPWZYDDSNBADJES-UHFFFAOYSA-N
XLogP3.44
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.44
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-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-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
CID 1249452
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136820420
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-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 5113482
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-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2045742
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-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054114
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 3346818

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide (CID 2043514) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc3ccccc23)c1CSc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is PWZYDDSNBADJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O2S/c24-21-22(29-33-28-21)31-19(14-34-17-10-2-1-3-11-17)20(26-30-31)23(32)27-25-13-16-9-6-8-15-7-4-5-12-18(15)16/h1-13H,14H2,(H2,24,28)(H,27,32).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 3.44, 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-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 2043514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).