3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole

C21H39N9 — CID 159483299

IUPAC3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole
SMILESCn1cc(C(C)(C)C)nn1.Cn1cnc(C(C)(C)C)n1.Cn1ncc(C(C)(C)C)n1
InChIInChI=1S/3C7H13N3/c1-7(2,3)6-8-5-10(4)9-6;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-10(4)9-6/h3*5H,1-4H3
InChIKeyLXGRMDBYWBNUTO-UHFFFAOYSA-N
MW417.61 g/mol
LogP3.34
Rot. Bonds

About 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole

3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole (PubChem CID 159483299) has the molecular formula C21H39N9 and a molecular weight of 417.61 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole
PubChem CID159483299
Molecular FormulaC21H39N9
Molecular Weight417.61 g/mol
Exact Mass417.33
IUPAC Name3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole
SMILESCn1cc(C(C)(C)C)nn1.Cn1cnc(C(C)(C)C)n1.Cn1ncc(C(C)(C)C)n1
InChIInChI=1S/3C7H13N3/c1-7(2,3)6-8-5-10(4)9-6;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-10(4)9-6/h3*5H,1-4H3
InChIKeyLXGRMDBYWBNUTO-UHFFFAOYSA-N
XLogP3.34
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole?
The IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole (CID 159483299) is 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole?
The canonical SMILES for 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole is Cn1cc(C(C)(C)C)nn1.Cn1cnc(C(C)(C)C)n1.Cn1ncc(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole?
The InChIKey is LXGRMDBYWBNUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H13N3/c1-7(2,3)6-8-5-10(4)9-6;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-10(4)9-6/h3*5H,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole?
3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole has a molecular weight of 417.61 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole is sourced from PubChem (CID 159483299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).