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

C15H22N4 — CID 166080004

IUPAC(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(CC1CCC1)c1nncn1C
InChIInChI=1S/C15H22N4/c1-4-13(8-11(2)16)14(9-12-6-5-7-12)15-18-17-10-19(15)3/h4,8,10,12,14H,1-2,5-7,9,16H2,3H3/b13-8+
InChIKeyLNNNIESJQRFYLE-MDWZMJQESA-N
MW258.37 g/mol
LogP2.67
Rot. Bonds6

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

(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine (PubChem CID 166080004) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
PubChem CID166080004
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(CC1CCC1)c1nncn1C
InChIInChI=1S/C15H22N4/c1-4-13(8-11(2)16)14(9-12-6-5-7-12)15-18-17-10-19(15)3/h4,8,10,12,14H,1-2,5-7,9,16H2,3H3/b13-8+
InChIKeyLNNNIESJQRFYLE-MDWZMJQESA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
CID 166079065
3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
CID 166079846
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine (CID 166080004) is (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C(CC1CCC1)c1nncn1C.
What is the InChIKey of (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine?
The InChIKey is LNNNIESJQRFYLE-MDWZMJQESA-N. The full InChI is InChI=1S/C15H22N4/c1-4-13(8-11(2)16)14(9-12-6-5-7-12)15-18-17-10-19(15)3/h4,8,10,12,14H,1-2,5-7,9,16H2,3H3/b13-8+.
What are the key properties of (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine?
(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine has a molecular weight of 258.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166080004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).