1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole

C13H25N3 — CID 129029657

IUPAC1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole
SMILESCCCCCCC(C)C(C)c1ncnn1C
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-11(2)12(3)13-14-10-15-16(13)4/h10-12H,5-9H2,1-4H3
InChIKeyHLFLIDJIDBTMNR-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.53
Rot. Bonds7

About 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole

1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole (PubChem CID 129029657) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole
PubChem CID129029657
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole
SMILESCCCCCCC(C)C(C)c1ncnn1C
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-11(2)12(3)13-14-10-15-16(13)4/h10-12H,5-9H2,1-4H3
InChIKeyHLFLIDJIDBTMNR-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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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Related Compounds

1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096
3-Decyl-1-(2-fluoroethyl)-1,2,4-triazole
CID 21869107
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
1-(2,2-Difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500044
1-(2-Fluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500103
3-Fluoro-1-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377755
5-Fluoro-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377765
(5-Dodecan-5-yl-1-methyl-1,2,4-triazol-3-yl) hypofluorite
CID 155116285
5-Dodecan-6-yl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 169602953
1-Butyl-5-hexyl-1,2,4-triazole
CID 3709064
5-Cyclobutyl-1-methyl-1,2,4-triazole
CID 15496058
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole (CID 129029657) is 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole is CCCCCCC(C)C(C)c1ncnn1C.
What is the InChIKey of 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole?
The InChIKey is HLFLIDJIDBTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-6-7-8-9-11(2)12(3)13-14-10-15-16(13)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole?
1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole has a molecular weight of 223.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylnonan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 129029657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).