(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine

C13H18N4O — CID 167186757

IUPAC(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(Cc2nncn2C)COC1
InChIInChI=1S/C13H18N4O/c1-4-11(5-10(2)14)13(7-18-8-13)6-12-16-15-9-17(12)3/h4-5,9H,1-2,6-8,14H2,3H3/b11-5+
InChIKeyJUPUPCNSDBKEAF-VZUCSPMQSA-N
MW246.31 g/mol
LogP0.96
Rot. Bonds5

About (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine

(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine (PubChem CID 167186757) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
PubChem CID167186757
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(Cc2nncn2C)COC1
InChIInChI=1S/C13H18N4O/c1-4-11(5-10(2)14)13(7-18-8-13)6-12-16-15-9-17(12)3/h4-5,9H,1-2,6-8,14H2,3H3/b11-5+
InChIKeyJUPUPCNSDBKEAF-VZUCSPMQSA-N
XLogP0.96
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine (CID 167186757) is (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C1(Cc2nncn2C)COC1.
What is the InChIKey of (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine?
The InChIKey is JUPUPCNSDBKEAF-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-11(5-10(2)14)13(7-18-8-13)6-12-16-15-9-17(12)3/h4-5,9H,1-2,6-8,14H2,3H3/b11-5+.
What are the key properties of (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine?
(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine has a molecular weight of 246.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 167186757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).