4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol

C15H16N8O2 — CID 136861420

IUPAC4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/N=C(/C)c1nnn(-c2nonc2N)c1C)c1ccc(O)cc1
InChIInChI=1S/C15H16N8O2/c1-8(11-4-6-12(24)7-5-11)17-18-9(2)13-10(3)23(22-19-13)15-14(16)20-25-21-15/h4-7,24H,1-3H3,(H2,16,20)/b17-8-,18-9-
InChIKeyCKERCFRUQDUGGM-PEMJCMRISA-N
MW340.35 g/mol
LogP1.48
Rot. Bonds4

About 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol

4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol (PubChem CID 136861420) has the molecular formula C15H16N8O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol
PubChem CID136861420
Molecular FormulaC15H16N8O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/N=C(/C)c1nnn(-c2nonc2N)c1C)c1ccc(O)cc1
InChIInChI=1S/C15H16N8O2/c1-8(11-4-6-12(24)7-5-11)17-18-9(2)13-10(3)23(22-19-13)15-14(16)20-25-21-15/h4-7,24H,1-3H3,(H2,16,20)/b17-8-,18-9-
InChIKeyCKERCFRUQDUGGM-PEMJCMRISA-N
XLogP1.48
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
4-[(E)-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 135688455
4-[4-[N-[(3-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 691740
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-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
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
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135684040
N-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 4672585
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol (CID 136861420) is 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol is C/C(=N/N=C(/C)c1nnn(-c2nonc2N)c1C)c1ccc(O)cc1.
What is the InChIKey of 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol?
The InChIKey is CKERCFRUQDUGGM-PEMJCMRISA-N. The full InChI is InChI=1S/C15H16N8O2/c1-8(11-4-6-12(24)7-5-11)17-18-9(2)13-10(3)23(22-19-13)15-14(16)20-25-21-15/h4-7,24H,1-3H3,(H2,16,20)/b17-8-,18-9-.
What are the key properties of 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol?
4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol has a molecular weight of 340.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 136861420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).