2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol

C17H18N8O2 — CID 135832808

IUPAC2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/N=C(/C)c2nnn(-c3nonc3N)c2C)c1O
InChIInChI=1S/C17H18N8O2/c1-4-6-12-7-5-8-13(15(12)26)9-19-20-10(2)14-11(3)25(24-21-14)17-16(18)22-27-23-17/h4-5,7-9,26H,1,6H2,2-3H3,(H2,18,22)/b19-9+,20-10-
InChIKeyYZFBEXSPHCZJLM-ZERQYDHYSA-N
MW366.39 g/mol
LogP1.82
Rot. Bonds6

About 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol

2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol (PubChem CID 135832808) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
PubChem CID135832808
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/N=C(/C)c2nnn(-c3nonc3N)c2C)c1O
InChIInChI=1S/C17H18N8O2/c1-4-6-12-7-5-8-13(15(12)26)9-19-20-10(2)14-11(3)25(24-21-14)17-16(18)22-27-23-17/h4-5,7-9,26H,1,6H2,2-3H3,(H2,18,22)/b19-9+,20-10-
InChIKeyYZFBEXSPHCZJLM-ZERQYDHYSA-N
XLogP1.82
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 136695485
4-[4-[N-[(3-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 691740
4-[(E)-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 135688455
4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136861420
4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 3583986
2-[[(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 2279280
2-[(Z)-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136912023
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
1-hydroxy-2-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]guanidine
CID 135503417
N-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 4672585
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol?
The IUPAC name of 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) is 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/N=C(/C)c2nnn(-c3nonc3N)c2C)c1O.
What is the InChIKey of 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol?
The InChIKey is YZFBEXSPHCZJLM-ZERQYDHYSA-N. The full InChI is InChI=1S/C17H18N8O2/c1-4-6-12-7-5-8-13(15(12)26)9-19-20-10(2)14-11(3)25(24-21-14)17-16(18)22-27-23-17/h4-5,7-9,26H,1,6H2,2-3H3,(H2,18,22)/b19-9+,20-10-.
What are the key properties of 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol?
2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol has a molecular weight of 366.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 135832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).