1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine

C29H60N4 — CID 130421568

IUPAC1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCNCCCCCCCCCCCCC.Cn1cncn1
InChIInChI=1S/C26H55N.C3H5N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h27H,3-26H2,1-2H3;2-3H,1H3
InChIKeyRGQLMHSQGBMQSE-UHFFFAOYSA-N
MW464.83 g/mol
LogP9.01
Rot. Bonds24

About 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine

1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine (PubChem CID 130421568) has the molecular formula C29H60N4 and a molecular weight of 464.83 g/mol. Its IUPAC name is 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine.

Molecular Properties

Compound Name1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine
PubChem CID130421568
Molecular FormulaC29H60N4
Molecular Weight464.83 g/mol
Exact Mass464.48
IUPAC Name1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCNCCCCCCCCCCCCC.Cn1cncn1
InChIInChI=1S/C26H55N.C3H5N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h27H,3-26H2,1-2H3;2-3H,1H3
InChIKeyRGQLMHSQGBMQSE-UHFFFAOYSA-N
XLogP9.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-octadecyl-1,2,4-triazole-1-carboxamide
CID 137649591
1-Octadecyl-1H-1,2,4-triazole
CID 23344158
N-decyl-3-amino-1,2,4-triazole
CID 62222047
4-Amino-5-tetradecylamino-4H-1,2,4-triazol-1-ium chloride
CID 139049319
1-Hexadecyl-1,2,4-triazole
CID 4118666
3-Amino-1-undecyl-1,2,4-triazole
CID 10537926
3-Amino-2-undecyl-1,2,4-triazole
CID 10610009
1,2,4-Triazol-1-ylmethyldi-n-octylamine
CID 13325760
10-(1,2,4-Triazol-1-yl)decan-1-amine
CID 19742667
2-ethyl-N-(2-ethylhexyl)hexan-1-amine;1-methyl-1,2,4-triazole
CID 19771426
N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine
CID 21282358
N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine
CID 23314140

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine?
The IUPAC name of 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine (CID 130421568) is 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine.
What is the SMILES notation for 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine?
The canonical SMILES for 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine is CCCCCCCCCCCCCNCCCCCCCCCCCCC.Cn1cncn1.
What is the InChIKey of 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine?
The InChIKey is RGQLMHSQGBMQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N.C3H5N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-3-4-2-5-6/h27H,3-26H2,1-2H3;2-3H,1H3.
What are the key properties of 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine?
1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine has a molecular weight of 464.83 g/mol, XLogP of 9.01, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine is sourced from PubChem (CID 130421568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).