6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine

C9H11N5 — CID 129131779

IUPAC6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C(\C=C)c1nc(N)nc(N)n1
InChIInChI=1S/C9H11N5/c1-3-5-6(4-2)7-12-8(10)14-9(11)13-7/h3-5H,1-2H2,(H4,10,11,12,13,14)/b6-5+
InChIKeyHLYPBNHRJGTDNV-AATRIKPKSA-N
MW189.22 g/mol
LogP0.79
Rot. Bonds3

About 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine

6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 129131779) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID129131779
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C(\C=C)c1nc(N)nc(N)n1
InChIInChI=1S/C9H11N5/c1-3-5-6(4-2)7-12-8(10)14-9(11)13-7/h3-5H,1-2H2,(H4,10,11,12,13,14)/b6-5+
InChIKeyHLYPBNHRJGTDNV-AATRIKPKSA-N
XLogP0.79
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine (CID 129131779) is 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine is C=C/C=C(\C=C)c1nc(N)nc(N)n1.
What is the InChIKey of 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HLYPBNHRJGTDNV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11N5/c1-3-5-6(4-2)7-12-8(10)14-9(11)13-7/h3-5H,1-2H2,(H4,10,11,12,13,14)/b6-5+.
What are the key properties of 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine?
6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 189.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 129131779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).