4,5-dimethyl-2H-benzotriazole

C8H9N3 — CID 15685509

IUPAC4,5-dimethyl-2H-benzotriazole
SMILESCc1ccc2n[nH]nc2c1C
InChIInChI=1S/C8H9N3/c1-5-3-4-7-8(6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyHXICLUNGKDYXRL-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.57
Rot. Bonds

About 4,5-dimethyl-2H-benzotriazole

4,5-dimethyl-2H-benzotriazole (PubChem CID 15685509) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 4,5-dimethyl-2H-benzotriazole.

Molecular Properties

Compound Name4,5-dimethyl-2H-benzotriazole
PubChem CID15685509
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name4,5-dimethyl-2H-benzotriazole
SMILESCc1ccc2n[nH]nc2c1C
InChIInChI=1S/C8H9N3/c1-5-3-4-7-8(6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyHXICLUNGKDYXRL-UHFFFAOYSA-N
XLogP1.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2H-benzotriazole?
The IUPAC name of 4,5-dimethyl-2H-benzotriazole (CID 15685509) is 4,5-dimethyl-2H-benzotriazole.
What is the SMILES notation for 4,5-dimethyl-2H-benzotriazole?
The canonical SMILES for 4,5-dimethyl-2H-benzotriazole is Cc1ccc2n[nH]nc2c1C.
What is the InChIKey of 4,5-dimethyl-2H-benzotriazole?
The InChIKey is HXICLUNGKDYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-5-3-4-7-8(6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 4,5-dimethyl-2H-benzotriazole?
4,5-dimethyl-2H-benzotriazole has a molecular weight of 147.18 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2H-benzotriazole is sourced from PubChem (CID 15685509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).