N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine

C29H58N4 — CID 130421567

IUPACN-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C29H58N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(29-33-28-30-27-31-33)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29H2,1-2H3
InChIKeyJUWFOMTZTZLYFB-UHFFFAOYSA-N
MW462.81 g/mol
LogP9.16
Rot. Bonds26

About N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine

N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine (PubChem CID 130421567) has the molecular formula C29H58N4 and a molecular weight of 462.81 g/mol. Its IUPAC name is N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine.

Molecular Properties

Compound NameN-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine
PubChem CID130421567
Molecular FormulaC29H58N4
Molecular Weight462.81 g/mol
Exact Mass462.47
IUPAC NameN-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C29H58N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(29-33-28-30-27-31-33)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29H2,1-2H3
InChIKeyJUWFOMTZTZLYFB-UHFFFAOYSA-N
XLogP9.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine?
The IUPAC name of N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine (CID 130421567) is N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine.
What is the SMILES notation for N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine?
The canonical SMILES for N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)Cn1cncn1.
What is the InChIKey of N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine?
The InChIKey is JUWFOMTZTZLYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(29-33-28-30-27-31-33)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29H2,1-2H3.
What are the key properties of N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine?
N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine has a molecular weight of 462.81 g/mol, XLogP of 9.16, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine is sourced from PubChem (CID 130421567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).