(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium

C14H19N8+ — CID 73253745

IUPAC(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium
SMILESCCN(CC)c1ccc(/C=N/n2c(C)nnc2N=[N+]=N)cc1
InChIInChI=1S/C14H19N8/c1-4-21(5-2)13-8-6-12(7-9-13)10-16-22-11(3)17-18-14(22)19-20-15/h6-10,15H,4-5H2,1-3H3/q+1/b16-10+
InChIKeyQYIOCGFUNBFSRN-MHWRWJLKSA-N
MW299.36 g/mol
LogP2.50
Rot. Bonds6

About (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium

(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium (PubChem CID 73253745) has the molecular formula C14H19N8+ and a molecular weight of 299.36 g/mol. Its IUPAC name is (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium.

Molecular Properties

Compound Name(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium
PubChem CID73253745
Molecular FormulaC14H19N8+
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium
SMILESCCN(CC)c1ccc(/C=N/n2c(C)nnc2N=[N+]=N)cc1
InChIInChI=1S/C14H19N8/c1-4-21(5-2)13-8-6-12(7-9-13)10-16-22-11(3)17-18-14(22)19-20-15/h6-10,15H,4-5H2,1-3H3/q+1/b16-10+
InChIKeyQYIOCGFUNBFSRN-MHWRWJLKSA-N
XLogP2.50
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium?
The IUPAC name of (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium (CID 73253745) is (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium.
What is the SMILES notation for (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium?
The canonical SMILES for (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium is CCN(CC)c1ccc(/C=N/n2c(C)nnc2N=[N+]=N)cc1.
What is the InChIKey of (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium?
The InChIKey is QYIOCGFUNBFSRN-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19N8/c1-4-21(5-2)13-8-6-12(7-9-13)10-16-22-11(3)17-18-14(22)19-20-15/h6-10,15H,4-5H2,1-3H3/q+1/b16-10+.
What are the key properties of (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium?
(E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium has a molecular weight of 299.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-yl]imino-iminoazanium is sourced from PubChem (CID 73253745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).