N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine

C23H46N4 — CID 130421564

IUPACN-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-26(23-27-22-24-21-25-27)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23H2,1-2H3
InChIKeyKZVFMBFSLHIZBQ-UHFFFAOYSA-N
MW378.65 g/mol
LogP6.82
Rot. Bonds20

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

N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine (PubChem CID 130421564) has the molecular formula C23H46N4 and a molecular weight of 378.65 g/mol. Its IUPAC name is N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine.

Molecular Properties

Compound NameN-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine
PubChem CID130421564
Molecular FormulaC23H46N4
Molecular Weight378.65 g/mol
Exact Mass378.37
IUPAC NameN-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-26(23-27-22-24-21-25-27)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23H2,1-2H3
InChIKeyKZVFMBFSLHIZBQ-UHFFFAOYSA-N
XLogP6.82
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 56.82
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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Related Compounds

N,N-Bis(2-ethylhexyl)-1,2,4-triazol-1-ylmethanamine
CID 163595
1-Dodecyl-1H-1,2,4-triazole
CID 13020081
1-Octyl-1,2,4-triazole
CID 4420134
4-Methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium
CID 46175172
1-Decyl-1,2,4-triazole
CID 21573148
1-Octadecyl-1H-1,2,4-triazole
CID 23344158
4-Octadecyl-1,2,4-triazole
CID 23459276
N-decyl-3-amino-1,2,4-triazole
CID 62222047
4-Hexadecyl-4H-1,2,4-triazole
CID 15639322
4-Tetradecyl-1,2,4-triazole
CID 102367700
1-Decyl-4-(2-fluoroethyl)-1,2,4-triazol-4-ium
CID 10918529
4-(2-Fluoroethyl)-1-heptyl-1,2,4-triazol-4-ium
CID 10924352

Frequently Asked Questions

What is the IUPAC name of N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine?
The IUPAC name of N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine (CID 130421564) is N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine.
What is the SMILES notation for N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine?
The canonical SMILES for N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine is CCCCCCCCCCN(CCCCCCCCCC)Cn1cncn1.
What is the InChIKey of N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine?
The InChIKey is KZVFMBFSLHIZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-26(23-27-22-24-21-25-27)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23H2,1-2H3.
What are the key properties of N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine?
N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine has a molecular weight of 378.65 g/mol, XLogP of 6.82, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine is sourced from PubChem (CID 130421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).