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

C14H19N7O2 — CID 135519955

IUPAC4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESCCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H19N7O2/c1-3-15-12-18-13(16-4-2)20-14(19-12)21-17-8-9-5-6-10(22)11(23)7-9/h5-8,22-23H,3-4H2,1-2H3,(H3,15,16,18,19,20,21)/b17-8+
InChIKeyIWTUVLPQXNFPEE-CAOOACKPSA-N
MW317.35 g/mol
LogP1.59
Rot. Bonds7

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

4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 135519955) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID135519955
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESCCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H19N7O2/c1-3-15-12-18-13(16-4-2)20-14(19-12)21-17-8-9-5-6-10(22)11(23)7-9/h5-8,22-23H,3-4H2,1-2H3,(H3,15,16,18,19,20,21)/b17-8+
InChIKeyIWTUVLPQXNFPEE-CAOOACKPSA-N
XLogP1.59
TPSA127.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.59
H-Bond Donors ≤ 55
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-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol (CID 135519955) is 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol is CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is IWTUVLPQXNFPEE-CAOOACKPSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-3-15-12-18-13(16-4-2)20-14(19-12)21-17-8-9-5-6-10(22)11(23)7-9/h5-8,22-23H,3-4H2,1-2H3,(H3,15,16,18,19,20,21)/b17-8+.
What are the key properties of 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol?
4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 317.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 135519955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).