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

C21H19ClN8O3S — CID 2045742

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN8O3S/c1-2-32-17-6-4-3-5-13(17)11-24-26-21(31)18-16(12-34-15-9-7-14(22)8-10-15)30(29-25-18)20-19(23)27-33-28-20/h3-11H,2,12H2,1H3,(H2,23,27)(H,26,31)
InChIKeyKHAFZMPTVIATKP-UHFFFAOYSA-N
MW498.96 g/mol
LogP3.34
Rot. Bonds9

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 2045742) has the molecular formula C21H19ClN8O3S and a molecular weight of 498.96 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID2045742
Molecular FormulaC21H19ClN8O3S
Molecular Weight498.96 g/mol
Exact Mass498.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN8O3S/c1-2-32-17-6-4-3-5-13(17)11-24-26-21(31)18-16(12-34-15-9-7-14(22)8-10-15)30(29-25-18)20-19(23)27-33-28-20/h3-11H,2,12H2,1H3,(H2,23,27)(H,26,31)
InChIKeyKHAFZMPTVIATKP-UHFFFAOYSA-N
XLogP3.34
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
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)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136820420
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-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500251
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-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2042125
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)-N-[(2-ethoxyphenyl)methylideneamino]-5-morpholin-4-yltriazole-4-carboxamide
CID 4211395
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)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 2045742) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is KHAFZMPTVIATKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3S/c1-2-32-17-6-4-3-5-13(17)11-24-26-21(31)18-16(12-34-15-9-7-14(22)8-10-15)30(29-25-18)20-19(23)27-33-28-20/h3-11H,2,12H2,1H3,(H2,23,27)(H,26,31).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 498.96 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 2045742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).