1-tert-butyl-4-methylbenzotriazole

C11H15N3 — CID 21069623

IUPAC1-tert-butyl-4-methylbenzotriazole
SMILESCc1cccc2c1nnn2C(C)(C)C
InChIInChI=1S/C11H15N3/c1-8-6-5-7-9-10(8)12-13-14(9)11(2,3)4/h5-7H,1-4H3
InChIKeyHJCMJKKYJFRCGT-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.49
Rot. Bonds

About 1-tert-butyl-4-methylbenzotriazole

1-tert-butyl-4-methylbenzotriazole (PubChem CID 21069623) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzotriazole.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzotriazole
PubChem CID21069623
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name1-tert-butyl-4-methylbenzotriazole
SMILESCc1cccc2c1nnn2C(C)(C)C
InChIInChI=1S/C11H15N3/c1-8-6-5-7-9-10(8)12-13-14(9)11(2,3)4/h5-7H,1-4H3
InChIKeyHJCMJKKYJFRCGT-UHFFFAOYSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzotriazole?
The IUPAC name of 1-tert-butyl-4-methylbenzotriazole (CID 21069623) is 1-tert-butyl-4-methylbenzotriazole.
What is the SMILES notation for 1-tert-butyl-4-methylbenzotriazole?
The canonical SMILES for 1-tert-butyl-4-methylbenzotriazole is Cc1cccc2c1nnn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-methylbenzotriazole?
The InChIKey is HJCMJKKYJFRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-8-6-5-7-9-10(8)12-13-14(9)11(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylbenzotriazole?
1-tert-butyl-4-methylbenzotriazole has a molecular weight of 189.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzotriazole is sourced from PubChem (CID 21069623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).