(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine

C20H26N4 — CID 146184680

IUPAC(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine
SMILES[H]/N=C(C(/C(C)=C(C)C)=C(/C)n1c(C)nnc1C)\c1ccc(C)cc1
InChIInChI=1S/C20H26N4/c1-12(2)14(4)19(15(5)24-16(6)22-23-17(24)7)20(21)18-10-8-13(3)9-11-18/h8-11,21H,1-7H3/b19-15-,21-20+
InChIKeyCRTXUUXYOADGNA-FCYXFUCKSA-N
MW322.46 g/mol
LogP4.86
Rot. Bonds4

About (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine

(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine (PubChem CID 146184680) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine.

Molecular Properties

Compound Name(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine
PubChem CID146184680
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine
SMILES[H]/N=C(C(/C(C)=C(C)C)=C(/C)n1c(C)nnc1C)\c1ccc(C)cc1
InChIInChI=1S/C20H26N4/c1-12(2)14(4)19(15(5)24-16(6)22-23-17(24)7)20(21)18-10-8-13(3)9-11-18/h8-11,21H,1-7H3/b19-15-,21-20+
InChIKeyCRTXUUXYOADGNA-FCYXFUCKSA-N
XLogP4.86
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine?
The IUPAC name of (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine (CID 146184680) is (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine.
What is the SMILES notation for (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine?
The canonical SMILES for (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine is [H]/N=C(C(/C(C)=C(C)C)=C(/C)n1c(C)nnc1C)\c1ccc(C)cc1.
What is the InChIKey of (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine?
The InChIKey is CRTXUUXYOADGNA-FCYXFUCKSA-N. The full InChI is InChI=1S/C20H26N4/c1-12(2)14(4)19(15(5)24-16(6)22-23-17(24)7)20(21)18-10-8-13(3)9-11-18/h8-11,21H,1-7H3/b19-15-,21-20+.
What are the key properties of (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine?
(2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine has a molecular weight of 322.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethylidene]-3,4-dimethyl-1-(4-methylphenyl)pent-3-en-1-imine is sourced from PubChem (CID 146184680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).