3-tert-butyl-4,5-dimethyl-1,2,4-triazole

C8H15N3 — CID 22950938

IUPAC3-tert-butyl-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C(C)(C)C)n1C
InChIInChI=1S/C8H15N3/c1-6-9-10-7(11(6)5)8(2,3)4/h1-5H3
InChIKeyLSGCTWYFBBRAQH-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.42
Rot. Bonds

About 3-tert-butyl-4,5-dimethyl-1,2,4-triazole

3-tert-butyl-4,5-dimethyl-1,2,4-triazole (PubChem CID 22950938) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 3-tert-butyl-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4,5-dimethyl-1,2,4-triazole
PubChem CID22950938
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name3-tert-butyl-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C(C)(C)C)n1C
InChIInChI=1S/C8H15N3/c1-6-9-10-7(11(6)5)8(2,3)4/h1-5H3
InChIKeyLSGCTWYFBBRAQH-UHFFFAOYSA-N
XLogP1.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4,5-dimethyl-1,2,4-triazole (CID 22950938) is 3-tert-butyl-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4,5-dimethyl-1,2,4-triazole is Cc1nnc(C(C)(C)C)n1C.
What is the InChIKey of 3-tert-butyl-4,5-dimethyl-1,2,4-triazole?
The InChIKey is LSGCTWYFBBRAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-6-9-10-7(11(6)5)8(2,3)4/h1-5H3.
What are the key properties of 3-tert-butyl-4,5-dimethyl-1,2,4-triazole?
3-tert-butyl-4,5-dimethyl-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 22950938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).