N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine

C13H24N4 — CID 79598770

IUPACN-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
SMILESCCn1ncnc1CC=CCCNC(C)(C)C
InChIInChI=1S/C13H24N4/c1-5-17-12(14-11-16-17)9-7-6-8-10-15-13(2,3)4/h6-7,11,15H,5,8-10H2,1-4H3
InChIKeyDYZLIVZDVGAIJL-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.17
Rot. Bonds6

About N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine

N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine (PubChem CID 79598770) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
PubChem CID79598770
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC NameN-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
SMILESCCn1ncnc1CC=CCCNC(C)(C)C
InChIInChI=1S/C13H24N4/c1-5-17-12(14-11-16-17)9-7-6-8-10-15-13(2,3)4/h6-7,11,15H,5,8-10H2,1-4H3
InChIKeyDYZLIVZDVGAIJL-UHFFFAOYSA-N
XLogP2.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.17
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-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The IUPAC name of N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine (CID 79598770) is N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The canonical SMILES for N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine is CCn1ncnc1CC=CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
The InChIKey is DYZLIVZDVGAIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-5-17-12(14-11-16-17)9-7-6-8-10-15-13(2,3)4/h6-7,11,15H,5,8-10H2,1-4H3.
What are the key properties of N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine?
N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine has a molecular weight of 236.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine is sourced from PubChem (CID 79598770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).