benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone

C16H15N3O — CID 155563314

IUPACbenzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone
SMILESCc1cc(C(=O)n2nnc3ccccc32)cc(C)c1C
InChIInChI=1S/C16H15N3O/c1-10-8-13(9-11(2)12(10)3)16(20)19-15-7-5-4-6-14(15)17-18-19/h4-9H,1-3H3
InChIKeyPFORNLHHWICYBG-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.05
Rot. Bonds1

About benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone

benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone (PubChem CID 155563314) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone
PubChem CID155563314
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Namebenzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone
SMILESCc1cc(C(=O)n2nnc3ccccc32)cc(C)c1C
InChIInChI=1S/C16H15N3O/c1-10-8-13(9-11(2)12(10)3)16(20)19-15-7-5-4-6-14(15)17-18-19/h4-9H,1-3H3
InChIKeyPFORNLHHWICYBG-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone (CID 155563314) is benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone is Cc1cc(C(=O)n2nnc3ccccc32)cc(C)c1C.
What is the InChIKey of benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone?
The InChIKey is PFORNLHHWICYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-10-8-13(9-11(2)12(10)3)16(20)19-15-7-5-4-6-14(15)17-18-19/h4-9H,1-3H3.
What are the key properties of benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone?
benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone has a molecular weight of 265.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 155563314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).