(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine

C14H16N4O — CID 6861738

IUPAC(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/n1c(C)nnc1C
InChIInChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3/b8-6+,15-10+
InChIKeyLXQFYNXTJMCJFF-UYLQCNQNSA-N
MW256.31 g/mol
LogP2.45
Rot. Bonds4

About (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine

(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine (PubChem CID 6861738) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
PubChem CID6861738
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine
SMILESCOc1ccccc1/C=C/C=N/n1c(C)nnc1C
InChIInChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3/b8-6+,15-10+
InChIKeyLXQFYNXTJMCJFF-UYLQCNQNSA-N
XLogP2.45
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The IUPAC name of (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine (CID 6861738) is (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine is COc1ccccc1/C=C/C=N/n1c(C)nnc1C.
What is the InChIKey of (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
The InChIKey is LXQFYNXTJMCJFF-UYLQCNQNSA-N. The full InChI is InChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3/b8-6+,15-10+.
What are the key properties of (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine?
(E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine has a molecular weight of 256.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)prop-2-en-1-imine is sourced from PubChem (CID 6861738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).