(3,5-didecyl-1,2,4-triazol-4-yl)methanamine

C23H46N4 — CID 126601324

IUPAC(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
SMILESCCCCCCCCCCc1nnc(CCCCCCCCCC)n1CN
InChIInChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-22-25-26-23(27(22)21-24)20-18-16-14-12-10-8-6-4-2/h3-21,24H2,1-2H3
InChIKeyDFUAOWNAGVGGBJ-UHFFFAOYSA-N
MW378.65 g/mol
LogP6.56
Rot. Bonds19

About (3,5-didecyl-1,2,4-triazol-4-yl)methanamine

(3,5-didecyl-1,2,4-triazol-4-yl)methanamine (PubChem CID 126601324) has the molecular formula C23H46N4 and a molecular weight of 378.65 g/mol. Its IUPAC name is (3,5-didecyl-1,2,4-triazol-4-yl)methanamine.

Molecular Properties

Compound Name(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
PubChem CID126601324
Molecular FormulaC23H46N4
Molecular Weight378.65 g/mol
Exact Mass378.37
IUPAC Name(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
SMILESCCCCCCCCCCc1nnc(CCCCCCCCCC)n1CN
InChIInChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-22-25-26-23(27(22)21-24)20-18-16-14-12-10-8-6-4-2/h3-21,24H2,1-2H3
InChIKeyDFUAOWNAGVGGBJ-UHFFFAOYSA-N
XLogP6.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 56.56
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

(3,5-dipentyl-1,2,4-triazol-4-yl)methanamine
CID 126601317
5-heptyl-1,2,4-triazole-3,4-diamine
CID 79006366
(5-hexyl-4-methyl-1,2,4-triazol-3-yl)methanamine
CID 114754387
5-undecyl-1,2,4-triazole-3,4-diamine
CID 574678
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
CID 113302063
[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112594055
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
CID 115398076
(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 112592993
(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 112593090

Frequently Asked Questions

What is the IUPAC name of (3,5-didecyl-1,2,4-triazol-4-yl)methanamine?
The IUPAC name of (3,5-didecyl-1,2,4-triazol-4-yl)methanamine (CID 126601324) is (3,5-didecyl-1,2,4-triazol-4-yl)methanamine.
What is the SMILES notation for (3,5-didecyl-1,2,4-triazol-4-yl)methanamine?
The canonical SMILES for (3,5-didecyl-1,2,4-triazol-4-yl)methanamine is CCCCCCCCCCc1nnc(CCCCCCCCCC)n1CN.
What is the InChIKey of (3,5-didecyl-1,2,4-triazol-4-yl)methanamine?
The InChIKey is DFUAOWNAGVGGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4/c1-3-5-7-9-11-13-15-17-19-22-25-26-23(27(22)21-24)20-18-16-14-12-10-8-6-4-2/h3-21,24H2,1-2H3.
What are the key properties of (3,5-didecyl-1,2,4-triazol-4-yl)methanamine?
(3,5-didecyl-1,2,4-triazol-4-yl)methanamine has a molecular weight of 378.65 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-didecyl-1,2,4-triazol-4-yl)methanamine is sourced from PubChem (CID 126601324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).