N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine

C16H22N4 — CID 105153106

IUPACN-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H22N4/c1-3-5-7-12-15(17-4-2)16-13-18-20(19-16)14-10-8-6-9-11-14/h3,6,8-11,13,15,17H,1,4-5,7,12H2,2H3
InChIKeyJOUKRXVPXGQUEP-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.27
Rot. Bonds8

About N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine

N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine (PubChem CID 105153106) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine
PubChem CID105153106
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H22N4/c1-3-5-7-12-15(17-4-2)16-13-18-20(19-16)14-10-8-6-9-11-14/h3,6,8-11,13,15,17H,1,4-5,7,12H2,2H3
InChIKeyJOUKRXVPXGQUEP-UHFFFAOYSA-N
XLogP3.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine?
The IUPAC name of N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine (CID 105153106) is N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine.
What is the SMILES notation for N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine?
The canonical SMILES for N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine is C=CCCCC(NCC)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine?
The InChIKey is JOUKRXVPXGQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-5-7-12-15(17-4-2)16-13-18-20(19-16)14-10-8-6-9-11-14/h3,6,8-11,13,15,17H,1,4-5,7,12H2,2H3.
What are the key properties of N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine?
N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine has a molecular weight of 270.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-phenyltriazol-4-yl)hex-5-en-1-amine is sourced from PubChem (CID 105153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).