2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine

C16H32N4 — CID 170424488

IUPAC2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine
SMILESCCCCCCC(CCCCCC)c1nc(N)n(C)n1
InChIInChI=1S/C16H32N4/c1-4-6-8-10-12-14(13-11-9-7-5-2)15-18-16(17)20(3)19-15/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyXMIFWSJYNDWMRW-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.42
Rot. Bonds11

About 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine

2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine (PubChem CID 170424488) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine
PubChem CID170424488
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine
SMILESCCCCCCC(CCCCCC)c1nc(N)n(C)n1
InChIInChI=1S/C16H32N4/c1-4-6-8-10-12-14(13-11-9-7-5-2)15-18-16(17)20(3)19-15/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyXMIFWSJYNDWMRW-UHFFFAOYSA-N
XLogP4.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.42
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

1-ethyl-3-tridecan-7-yl-1,2,4-triazole
CID 126500080
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-1,2,4-triazol-3-amine
CID 103309486
2-methyl-6-tetradecan-7-ylpyridazin-3-one
CID 167050006
4-dodecan-5-yl-1-methylimidazole
CID 138655717
1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
CID 167093867
1-methyl-2-nonan-3-ylimidazole
CID 138628571
1-(2,5-dimethylpyrazol-3-yl)heptan-1-amine
CID 105126222
1-methyl-5-nonan-4-yl-3-propan-2-ylpyrazole
CID 143471684
1,4-dimethyl-5-nonan-3-ylpyrazole
CID 138654600
1-(3-ethyl-1-methylpyrazol-5-yl)undecan-1-amine
CID 105138150
1-(1,5-dimethylpyrazol-4-yl)heptan-1-amine
CID 105126212
5-methoxy-2-tridecan-7-ylpyrimidine
CID 166765750

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine?
The IUPAC name of 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine (CID 170424488) is 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine is CCCCCCC(CCCCCC)c1nc(N)n(C)n1.
What is the InChIKey of 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine?
The InChIKey is XMIFWSJYNDWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-4-6-8-10-12-14(13-11-9-7-5-2)15-18-16(17)20(3)19-15/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine?
2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine has a molecular weight of 280.46 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 170424488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).