3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine

C16H32N4 — CID 134400900

IUPAC3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine
SMILESCCCCCCc1nc(C)nn1CC(N)(CC)CCC
InChIInChI=1S/C16H32N4/c1-5-8-9-10-11-15-18-14(4)19-20(15)13-16(17,7-3)12-6-2/h5-13,17H2,1-4H3
InChIKeyOHCOVWMMNLQNNF-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.62
Rot. Bonds10

About 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine

3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine (PubChem CID 134400900) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine.

Molecular Properties

Compound Name3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine
PubChem CID134400900
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine
SMILESCCCCCCc1nc(C)nn1CC(N)(CC)CCC
InChIInChI=1S/C16H32N4/c1-5-8-9-10-11-15-18-14(4)19-20(15)13-16(17,7-3)12-6-2/h5-13,17H2,1-4H3
InChIKeyOHCOVWMMNLQNNF-UHFFFAOYSA-N
XLogP3.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine?
The IUPAC name of 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine (CID 134400900) is 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine.
What is the SMILES notation for 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine?
The canonical SMILES for 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine is CCCCCCc1nc(C)nn1CC(N)(CC)CCC.
What is the InChIKey of 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine?
The InChIKey is OHCOVWMMNLQNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-5-8-9-10-11-15-18-14(4)19-20(15)13-16(17,7-3)12-6-2/h5-13,17H2,1-4H3.
What are the key properties of 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine?
3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine has a molecular weight of 280.46 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hexyl-3-methyl-1,2,4-triazol-1-yl)methyl]hexan-3-amine is sourced from PubChem (CID 134400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).