3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C16H16N8O3 — CID 136695485

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)c1O
InChIInChI=1S/C16H16N8O3/c1-3-5-10-6-4-7-11(13(10)25)8-18-20-16(26)12-9(2)19-23-24(12)15-14(17)21-27-22-15/h3-4,6-8,25H,1,5H2,2H3,(H2,17,21)(H,20,26)/b18-8-
InChIKeyLJURHNPZERJBPB-LSCVHKIXSA-N
MW368.36 g/mol
LogP0.74
Rot. Bonds6

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 136695485) has the molecular formula C16H16N8O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID136695485
Molecular FormulaC16H16N8O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)c1O
InChIInChI=1S/C16H16N8O3/c1-3-5-10-6-4-7-11(13(10)25)8-18-20-16(26)12-9(2)19-23-24(12)15-14(17)21-27-22-15/h3-4,6-8,25H,1,5H2,2H3,(H2,17,21)(H,20,26)/b18-8-
InChIKeyLJURHNPZERJBPB-LSCVHKIXSA-N
XLogP0.74
TPSA157.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135832808
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 3373013
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,4-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 4695559
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3860363
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 136742612
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135625899
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3761205
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 6268127
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 6074690

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 136695485) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is C=CCc1cccc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)c1O.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is LJURHNPZERJBPB-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H16N8O3/c1-3-5-10-6-4-7-11(13(10)25)8-18-20-16(26)12-9(2)19-23-24(12)15-14(17)21-27-22-15/h3-4,6-8,25H,1,5H2,2H3,(H2,17,21)(H,20,26)/b18-8-.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 136695485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).