3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole

C13H25N3 — CID 91376623

IUPAC3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(C(C)(C)C)n1C(C)(C)CC
InChIInChI=1S/C13H25N3/c1-8-10-14-15-11(12(3,4)5)16(10)13(6,7)9-2/h8-9H2,1-7H3
InChIKeyOTKHWLZFLTYVPW-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.28
Rot. Bonds3

About 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole

3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole (PubChem CID 91376623) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole
PubChem CID91376623
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole
SMILESCCc1nnc(C(C)(C)C)n1C(C)(C)CC
InChIInChI=1S/C13H25N3/c1-8-10-14-15-11(12(3,4)5)16(10)13(6,7)9-2/h8-9H2,1-7H3
InChIKeyOTKHWLZFLTYVPW-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-3-chloro-5-methyl-1,2,4-triazole
CID 63383526
3-Tert-butyl-5-(fluoromethyl)-4-methyl-1,2,4-triazole
CID 129180655
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
4-Tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole
CID 130561810
3-(Bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
CID 130561814
3-Chloro-5-ethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-triazole
CID 130863638
3-Butyl-5-(2,2-dimethylpropyl)-4-(trifluoromethyl)-1,2,4-triazole
CID 151478354
1,3,5-Tritert-butyl-1,2,4-triazole
CID 21051458
3-Tert-butyl-4,5-dimethyl-1,2,4-triazole
CID 22950938
3,4-Ditert-butyl-1,2,4-triazole
CID 23594414
3,5-Ditert-butyl-1,2-diaza-4-azanidacyclopenta-2,5-diene;vanadium
CID 57572562
3-Tert-butyl-5-ethyl-4-methyl-1,2,4-triazole
CID 57619175

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole (CID 91376623) is 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole is CCc1nnc(C(C)(C)C)n1C(C)(C)CC.
What is the InChIKey of 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole?
The InChIKey is OTKHWLZFLTYVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-8-10-14-15-11(12(3,4)5)16(10)13(6,7)9-2/h8-9H2,1-7H3.
What are the key properties of 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole?
3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole has a molecular weight of 223.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-4-(2-methylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 91376623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).