4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol

C18H23N7O2 — CID 135455071

IUPAC4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIInChI=1S/C18H23N7O2/c26-14-6-5-13(11-15(14)27)12-19-23-16-20-17(24-7-1-2-8-24)22-18(21-16)25-9-3-4-10-25/h5-6,11-12,26-27H,1-4,7-10H2,(H,20,21,22,23)/b19-12+
InChIKeyMMEKHWLCJASBAK-XDHOZWIPSA-N
MW369.43 g/mol
LogP1.93
Rot. Bonds5

About 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol

4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 135455071) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID135455071
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIInChI=1S/C18H23N7O2/c26-14-6-5-13(11-15(14)27)12-19-23-16-20-17(24-7-1-2-8-24)22-18(21-16)25-9-3-4-10-25/h5-6,11-12,26-27H,1-4,7-10H2,(H,20,21,22,23)/b19-12+
InChIKeyMMEKHWLCJASBAK-XDHOZWIPSA-N
XLogP1.93
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol (CID 135455071) is 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol is Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O.
What is the InChIKey of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is MMEKHWLCJASBAK-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23N7O2/c26-14-6-5-13(11-15(14)27)12-19-23-16-20-17(24-7-1-2-8-24)22-18(21-16)25-9-3-4-10-25/h5-6,11-12,26-27H,1-4,7-10H2,(H,20,21,22,23)/b19-12+.
What are the key properties of 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol?
4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 369.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 135455071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).