3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole

C13H25N3 — CID 175619916

IUPAC3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole
SMILESCCCCCCCC(C)n1nc(C)nc1C
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-10-11(2)16-13(4)14-12(3)15-16/h11H,5-10H2,1-4H3
InChIKeyLXMNNMWNBTZXTH-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.82
Rot. Bonds7

About 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole

3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole (PubChem CID 175619916) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole
PubChem CID175619916
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole
SMILESCCCCCCCC(C)n1nc(C)nc1C
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-10-11(2)16-13(4)14-12(3)15-16/h11H,5-10H2,1-4H3
InChIKeyLXMNNMWNBTZXTH-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethyl-1-nonan-2-yl-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole (CID 175619916) is 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole is CCCCCCCC(C)n1nc(C)nc1C.
What is the InChIKey of 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole?
The InChIKey is LXMNNMWNBTZXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-6-7-8-9-10-11(2)16-13(4)14-12(3)15-16/h11H,5-10H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole?
3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole has a molecular weight of 223.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-nonan-2-yl-1,2,4-triazole is sourced from PubChem (CID 175619916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).