N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide

C17H22N6O — CID 51050299

IUPACN-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1
InChIInChI=1S/C17H22N6O/c1-13-19-18-12-23(13)20-17(9-10-21(3)4)15-7-6-8-16(11-15)22(5)14(2)24/h6-12H,1-5H3/b10-9+,20-17+
InChIKeyLBHKJXGNCXPOQK-QZPKHCKVSA-N
MW326.40 g/mol
LogP1.90
Rot. Bonds5

About N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide

N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide (PubChem CID 51050299) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide
PubChem CID51050299
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC NameN-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1
InChIInChI=1S/C17H22N6O/c1-13-19-18-12-23(13)20-17(9-10-21(3)4)15-7-6-8-16(11-15)22(5)14(2)24/h6-12H,1-5H3/b10-9+,20-17+
InChIKeyLBHKJXGNCXPOQK-QZPKHCKVSA-N
XLogP1.90
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide (CID 51050299) is N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1.
What is the InChIKey of N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide?
The InChIKey is LBHKJXGNCXPOQK-QZPKHCKVSA-N. The full InChI is InChI=1S/C17H22N6O/c1-13-19-18-12-23(13)20-17(9-10-21(3)4)15-7-6-8-16(11-15)22(5)14(2)24/h6-12H,1-5H3/b10-9+,20-17+.
What are the key properties of N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide?
N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide has a molecular weight of 326.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 51050299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).