3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole

C9H17N3 — CID 130484141

IUPAC3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCC(C)(C)C
InChIInChI=1S/C9H17N3/c1-9(2,3)6-5-8-11-10-7-12(8)4/h7H,5-6H2,1-4H3
InChIKeyOEJRGELRTMGZRS-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.79
Rot. Bonds2

About 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole

3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole (PubChem CID 130484141) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole
PubChem CID130484141
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCC(C)(C)C
InChIInChI=1S/C9H17N3/c1-9(2,3)6-5-8-11-10-7-12(8)4/h7H,5-6H2,1-4H3
InChIKeyOEJRGELRTMGZRS-UHFFFAOYSA-N
XLogP1.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
3-[(S)-cyclopropyl(fluoro)methyl]-4-methyl-1,2,4-triazole
CID 175223309
3-[(R)-cyclopropyl(fluoro)methyl]-4-methyl-1,2,4-triazole
CID 175223331
3-[Cyclopropyl(fluoro)methyl]-4-methyl-1,2,4-triazole
CID 175476245
5-Cyclobutyl-1-methyl-1,2,4-triazole
CID 15496058
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059
2-Fluoro-3,3-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 112566469
4-Fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 130758218
3-(4-Fluoroheptan-4-yl)-4-methyl-1,2,4-triazole
CID 177209393
3-Butyl-4-(difluoromethyl)-1,2,4-triazole
CID 178118610

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole (CID 130484141) is 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole?
The InChIKey is OEJRGELRTMGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-9(2,3)6-5-8-11-10-7-12(8)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole?
3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 130484141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).