1,5-ditert-butyl-4-methyltriazole

C11H21N3 — CID 122599579

IUPAC1,5-ditert-butyl-4-methyltriazole
SMILESCc1nnn(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C11H21N3/c1-8-9(10(2,3)4)14(13-12-8)11(5,6)7/h1-7H3
InChIKeyVCARDQGKHJCPOK-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.64
Rot. Bonds

About 1,5-ditert-butyl-4-methyltriazole

1,5-ditert-butyl-4-methyltriazole (PubChem CID 122599579) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1,5-ditert-butyl-4-methyltriazole.

Molecular Properties

Compound Name1,5-ditert-butyl-4-methyltriazole
PubChem CID122599579
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name1,5-ditert-butyl-4-methyltriazole
SMILESCc1nnn(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C11H21N3/c1-8-9(10(2,3)4)14(13-12-8)11(5,6)7/h1-7H3
InChIKeyVCARDQGKHJCPOK-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-4-methyltriazole?
The IUPAC name of 1,5-ditert-butyl-4-methyltriazole (CID 122599579) is 1,5-ditert-butyl-4-methyltriazole.
What is the SMILES notation for 1,5-ditert-butyl-4-methyltriazole?
The canonical SMILES for 1,5-ditert-butyl-4-methyltriazole is Cc1nnn(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-4-methyltriazole?
The InChIKey is VCARDQGKHJCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-8-9(10(2,3)4)14(13-12-8)11(5,6)7/h1-7H3.
What are the key properties of 1,5-ditert-butyl-4-methyltriazole?
1,5-ditert-butyl-4-methyltriazole has a molecular weight of 195.31 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-4-methyltriazole is sourced from PubChem (CID 122599579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).