4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol

C17H15N5O3 — CID 135497924

IUPAC4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESCOc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1
InChIInChI=1S/C17H15N5O3/c1-25-13-5-3-12(4-6-13)14-10-19-22-17(20-14)21-18-9-11-2-7-15(23)16(24)8-11/h2-10,23-24H,1H3,(H,20,21,22)/b18-9+
InChIKeyRITMRJDYCKPQEK-GIJQJNRQSA-N
MW337.34 g/mol
LogP2.40
Rot. Bonds5

About 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol

4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 135497924) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID135497924
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESCOc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1
InChIInChI=1S/C17H15N5O3/c1-25-13-5-3-12(4-6-13)14-10-19-22-17(20-14)21-18-9-11-2-7-15(23)16(24)8-11/h2-10,23-24H,1H3,(H,20,21,22)/b18-9+
InChIKeyRITMRJDYCKPQEK-GIJQJNRQSA-N
XLogP2.40
TPSA112.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(E)-{2-[5-(4-Methoxyphenyl)-1,2,4-triazin-3-YL]hydrazin-1-ylidene}methyl]phenol
CID 135439774
4-[(Z)-[2-(5-Phenyl-1,2,4-triazin-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439690
as-Triazine, 3-hydrazino-5-(4-methoxyphenyl)-
CID 3042264
3-[(Z)-[2-(5-Phenyl-1,2,4-triazin-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 6410114
3,4-Dimethoxybenzaldehyde [5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazone
CID 9776892
4-Ethoxy-3-methoxybenzaldehyde (5-phenyl-1,2,4-triazin-3-yl)hydrazone
CID 9776894
3-Ethoxy-4-hydroxybenzaldehyde (5-phenyl-1,2,4-triazin-3-yl)hydrazone
CID 135439780
Acetic acid, 2-(5-(4-methoxyphenyl)-3-as-triazinyl)hydrazide
CID 3053956
Benzaldehyde, (5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl)hydrazone
CID 24834231
as-Triazine, 5-(3,4-dimethoxyphenyl)-3-(methylthio)-
CID 3053034
as-Triazine, 5-(3,4-dimethoxyphenyl)-3-methoxy-
CID 3053037
as-Triazine, 3-methoxy-5-(p-methoxyphenyl)-
CID 3053044

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol (CID 135497924) is 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol is COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1.
What is the InChIKey of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is RITMRJDYCKPQEK-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-25-13-5-3-12(4-6-13)14-10-19-22-17(20-14)21-18-9-11-2-7-15(23)16(24)8-11/h2-10,23-24H,1H3,(H,20,21,22)/b18-9+.
What are the key properties of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol?
4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 337.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 135497924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).