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

C21H18N8O2S — CID 5113482

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=CC=Cc2ccccc2)c1CSc1ccccc1
InChIInChI=1S/C21H18N8O2S/c22-19-20(27-31-26-19)29-17(14-32-16-11-5-2-6-12-16)18(24-28-29)21(30)25-23-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H2,22,26)(H,25,30)
InChIKeyWETAQHHJDWTCNF-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.95
Rot. Bonds8

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 5113482) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
PubChem CID5113482
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)NN=CC=Cc2ccccc2)c1CSc1ccccc1
InChIInChI=1S/C21H18N8O2S/c22-19-20(27-31-26-19)29-17(14-32-16-11-5-2-6-12-16)18(24-28-29)21(30)25-23-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H2,22,26)(H,25,30)
InChIKeyWETAQHHJDWTCNF-UHFFFAOYSA-N
XLogP2.95
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.95
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-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 6295135
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-(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)-(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)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6054695
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]triazole-4-carboxamide
CID 5176922
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)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6370606

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide (CID 5113482) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=CC=Cc2ccccc2)c1CSc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is WETAQHHJDWTCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c22-19-20(27-31-26-19)29-17(14-32-16-11-5-2-6-12-16)18(24-28-29)21(30)25-23-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H2,22,26)(H,25,30).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 2.95, 8 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-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 5113482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).