4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine

C9H12N4 — CID 143387525

IUPAC4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine
SMILESC=C/C(=C\C)Nc1ncnc(C)n1
InChIInChI=1S/C9H12N4/c1-4-8(5-2)13-9-11-6-10-7(3)12-9/h4-6H,1H2,2-3H3,(H,10,11,12,13)/b8-5+
InChIKeyOMWAZYHIYIKWKN-VMPITWQZSA-N
MW176.22 g/mol
LogP1.68
Rot. Bonds3

About 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine

4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine (PubChem CID 143387525) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine
PubChem CID143387525
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine
SMILESC=C/C(=C\C)Nc1ncnc(C)n1
InChIInChI=1S/C9H12N4/c1-4-8(5-2)13-9-11-6-10-7(3)12-9/h4-6H,1H2,2-3H3,(H,10,11,12,13)/b8-5+
InChIKeyOMWAZYHIYIKWKN-VMPITWQZSA-N
XLogP1.68
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine (CID 143387525) is 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine is C=C/C(=C\C)Nc1ncnc(C)n1.
What is the InChIKey of 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine?
The InChIKey is OMWAZYHIYIKWKN-VMPITWQZSA-N. The full InChI is InChI=1S/C9H12N4/c1-4-8(5-2)13-9-11-6-10-7(3)12-9/h4-6H,1H2,2-3H3,(H,10,11,12,13)/b8-5+.
What are the key properties of 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine?
4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine has a molecular weight of 176.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3E)-penta-1,3-dien-3-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 143387525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).