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

C13H18N4O — CID 166079252

IUPAC(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(c1nncn1C)C1COC1
InChIInChI=1S/C13H18N4O/c1-4-10(5-9(2)14)12(11-6-18-7-11)13-16-15-8-17(13)3/h4-5,8,11-12H,1-2,6-7,14H2,3H3/b10-5+
InChIKeyATBCYXQSDLAESO-BJMVGYQFSA-N
MW246.31 g/mol
LogP1.13
Rot. Bonds5

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

(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine (PubChem CID 166079252) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine
PubChem CID166079252
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(c1nncn1C)C1COC1
InChIInChI=1S/C13H18N4O/c1-4-10(5-9(2)14)12(11-6-18-7-11)13-16-15-8-17(13)3/h4-5,8,11-12H,1-2,6-7,14H2,3H3/b10-5+
InChIKeyATBCYXQSDLAESO-BJMVGYQFSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
CID 166078807
(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
CID 167186757

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine (CID 166079252) is (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C(c1nncn1C)C1COC1.
What is the InChIKey of (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The InChIKey is ATBCYXQSDLAESO-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-10(5-9(2)14)12(11-6-18-7-11)13-16-15-8-17(13)3/h4-5,8,11-12H,1-2,6-7,14H2,3H3/b10-5+.
What are the key properties of (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine?
(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine has a molecular weight of 246.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).