[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine

C16H24N4 — CID 82206097

IUPAC[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
SMILESCCCCCCn1nnc(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C16H24N4/c1-3-4-5-6-11-20-16(15(12-17)18-19-20)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3
InChIKeyBEDWRPTXLNPEDV-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.29
Rot. Bonds7

About [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine

[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine (PubChem CID 82206097) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
PubChem CID82206097
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
SMILESCCCCCCn1nnc(CN)c1-c1ccc(C)cc1
InChIInChI=1S/C16H24N4/c1-3-4-5-6-11-20-16(15(12-17)18-19-20)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3
InChIKeyBEDWRPTXLNPEDV-UHFFFAOYSA-N
XLogP3.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[1-pentyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 94944037
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457
[5-(3,5-dimethoxyphenyl)-1-pentyltriazol-4-yl]methanamine
CID 82205848
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048
[1-heptyl-5-(3-methylphenyl)triazol-4-yl]methanol
CID 82208036
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 82208122
2-[3-heptyl-5-(4-methylphenyl)triazol-4-yl]ethanamine
CID 69448633
[5-(4-tert-butylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205705

Frequently Asked Questions

What is the IUPAC name of [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine (CID 82206097) is [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine is CCCCCCn1nnc(CN)c1-c1ccc(C)cc1.
What is the InChIKey of [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine?
The InChIKey is BEDWRPTXLNPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-4-5-6-11-20-16(15(12-17)18-19-20)14-9-7-13(2)8-10-14/h7-10H,3-6,11-12,17H2,1-2H3.
What are the key properties of [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine?
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine has a molecular weight of 272.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82206097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).