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

C14H20N4 — CID 166078807

IUPAC(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(c1nncn1C)C1CCC1
InChIInChI=1S/C14H20N4/c1-4-11(8-10(2)15)13(12-6-5-7-12)14-17-16-9-18(14)3/h4,8-9,12-13H,1-2,5-7,15H2,3H3/b11-8+
InChIKeyCSQQVQLMXYXNDK-DHZHZOJOSA-N
MW244.34 g/mol
LogP2.28
Rot. Bonds5

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

(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine (PubChem CID 166078807) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
PubChem CID166078807
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(c1nncn1C)C1CCC1
InChIInChI=1S/C14H20N4/c1-4-11(8-10(2)15)13(12-6-5-7-12)14-17-16-9-18(14)3/h4,8-9,12-13H,1-2,5-7,15H2,3H3/b11-8+
InChIKeyCSQQVQLMXYXNDK-DHZHZOJOSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]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
(5E)-N,4-dimethyl-5-[(4-methyl-1,2,4-triazol-3-yl)methylidene]heptan-2-amine
CID 143782091
1-[4-[N-[8-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-C-methylcarbonimidoyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine
CID 144049066
3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
CID 166078909
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
CID 166079065
(3E)-4-[(4-methyl-1,2,4-triazol-3-yl)-(oxetan-3-yl)methyl]hexa-1,3,5-trien-2-amine
CID 166079252
(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
CID 166080004
2-[(3E)-4-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]imidazo[1,5-a]pyridin-3-one
CID 170732285
3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
CID 170732291
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43783876
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 63332454

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine (CID 166078807) is (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C(c1nncn1C)C1CCC1.
What is the InChIKey of (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine?
The InChIKey is CSQQVQLMXYXNDK-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-11(8-10(2)15)13(12-6-5-7-12)14-17-16-9-18(14)3/h4,8-9,12-13H,1-2,5-7,15H2,3H3/b11-8+.
What are the key properties of (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine?
(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine has a molecular weight of 244.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166078807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).