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

C13H26N4 — CID 115325336

IUPAC5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
SMILESCC(C)CCCCNCc1ncnn1C(C)C
InChIInChI=1S/C13H26N4/c1-11(2)7-5-6-8-14-9-13-15-10-16-17(13)12(3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyQWWGGTVOZLGOCZ-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.77
Rot. Bonds8

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

5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine (PubChem CID 115325336) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
PubChem CID115325336
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
SMILESCC(C)CCCCNCc1ncnn1C(C)C
InChIInChI=1S/C13H26N4/c1-11(2)7-5-6-8-14-9-13-15-10-16-17(13)12(3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyQWWGGTVOZLGOCZ-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.77
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 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The IUPAC name of 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine (CID 115325336) is 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine.
What is the SMILES notation for 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The canonical SMILES for 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine is CC(C)CCCCNCc1ncnn1C(C)C.
What is the InChIKey of 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
The InChIKey is QWWGGTVOZLGOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-11(2)7-5-6-8-14-9-13-15-10-16-17(13)12(3)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine?
5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine is sourced from PubChem (CID 115325336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).