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

C16H31N3 — CID 156542648

IUPAC4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCCCC(C)C(C)CC(C)n1c(C)nnc1C(C)C
InChIInChI=1S/C16H31N3/c1-8-9-12(4)13(5)10-14(6)19-15(7)17-18-16(19)11(2)3/h11-14H,8-10H2,1-7H3
InChIKeyWPXFXZFRGKVHFD-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.73
Rot. Bonds7

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

4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 156542648) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID156542648
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCCCC(C)C(C)CC(C)n1c(C)nnc1C(C)C
InChIInChI=1S/C16H31N3/c1-8-9-12(4)13(5)10-14(6)19-15(7)17-18-16(19)11(2)3/h11-14H,8-10H2,1-7H3
InChIKeyWPXFXZFRGKVHFD-UHFFFAOYSA-N
XLogP4.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 71999747
(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
CID 100615490
3-(4-Fluorocyclohexyl)-4,5-dimethyl-1,2,4-triazole
CID 142265865
3-Fluoro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377793
4-Cyclohexyl-3-cyclopropyl-5-propyl-1,2,4-triazole
CID 164667290
3-(Bromomethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622997
4-Propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 113434044
3-(2-Cyclohexylethyl)-4-(fluoromethyl)-5-propyl-1,2,4-triazole
CID 144615321
5-Cyclohexyl-1-hexyl-3-methyl-1,2,4-triazole
CID 53688868
2-(5-cycloheptyl-4-methyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-2-amine
CID 57625658
3-Methyl-4,5-di(propan-2-yl)-1,2,4-triazole
CID 57973801
3,4,5-Tri(propan-2-yl)-1,2,4-triazole
CID 58164781

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole (CID 156542648) is 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole is CCCC(C)C(C)CC(C)n1c(C)nnc1C(C)C.
What is the InChIKey of 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is WPXFXZFRGKVHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-8-9-12(4)13(5)10-14(6)19-15(7)17-18-16(19)11(2)3/h11-14H,8-10H2,1-7H3.
What are the key properties of 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 265.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 156542648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).