1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide

C15H16N8O3S — CID 46495556

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOCc1c(C(=O)N/N=C\c2ccc(SC)cc2)nnn1-c1nonc1N
InChIInChI=1S/C15H16N8O3S/c1-25-8-11-12(18-22-23(11)14-13(16)20-26-21-14)15(24)19-17-7-9-3-5-10(27-2)6-4-9/h3-7H,8H2,1-2H3,(H2,16,20)(H,19,24)/b17-7-
InChIKeyGSWCJZHGUGICAO-IDUWFGFVSA-N
MW388.41 g/mol
LogP0.86
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 46495556) has the molecular formula C15H16N8O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID46495556
Molecular FormulaC15H16N8O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOCc1c(C(=O)N/N=C\c2ccc(SC)cc2)nnn1-c1nonc1N
InChIInChI=1S/C15H16N8O3S/c1-25-8-11-12(18-22-23(11)14-13(16)20-26-21-14)15(24)19-17-7-9-3-5-10(27-2)6-4-9/h3-7H,8H2,1-2H3,(H2,16,20)(H,19,24)/b17-7-
InChIKeyGSWCJZHGUGICAO-IDUWFGFVSA-N
XLogP0.86
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 50.86
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)-5-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092
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-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
CID 1249452
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
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-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
2-[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6054308
2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2047861

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide (CID 46495556) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide is COCc1c(C(=O)N/N=C\c2ccc(SC)cc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is GSWCJZHGUGICAO-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H16N8O3S/c1-25-8-11-12(18-22-23(11)14-13(16)20-26-21-14)15(24)19-17-7-9-3-5-10(27-2)6-4-9/h3-7H,8H2,1-2H3,(H2,16,20)(H,19,24)/b17-7-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 0.86, 7 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-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 46495556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).