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

C15H22N4 — CID 166079065

IUPAC(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(c2nncn2C)CC(CC)C1
InChIInChI=1S/C15H22N4/c1-5-12-8-15(9-12,13(6-2)7-11(3)16)14-18-17-10-19(14)4/h6-7,10,12H,2-3,5,8-9,16H2,1,4H3/b13-7+
InChIKeyLXIVRDCNFJJVAP-NTUHNPAUSA-N
MW258.37 g/mol
LogP2.46
Rot. Bonds5

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

(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine (PubChem CID 166079065) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
PubChem CID166079065
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(c2nncn2C)CC(CC)C1
InChIInChI=1S/C15H22N4/c1-5-12-8-15(9-12,13(6-2)7-11(3)16)14-18-17-10-19(14)4/h6-7,10,12H,2-3,5,8-9,16H2,1,4H3/b13-7+
InChIKeyLXIVRDCNFJJVAP-NTUHNPAUSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-[1,2-Difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine
CID 171510571
(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
CID 166078807
3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
CID 166078909
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
CID 166079781
(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
CID 166080004
(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
CID 167186757
CID 178023089
CID 178023089
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396
5-Methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclohex-2-en-1-amine
CID 130963909

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine (CID 166079065) is (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C1(c2nncn2C)CC(CC)C1.
What is the InChIKey of (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine?
The InChIKey is LXIVRDCNFJJVAP-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H22N4/c1-5-12-8-15(9-12,13(6-2)7-11(3)16)14-18-17-10-19(14)4/h6-7,10,12H,2-3,5,8-9,16H2,1,4H3/b13-7+.
What are the key properties of (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine?
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine has a molecular weight of 258.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166079065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).