benzotriazol-1-yl-(4-methylphenyl)methanone

C14H11N3O — CID 827004

IUPACbenzotriazol-1-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3
InChIKeyYOYAUIFNAMODDP-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.43
Rot. Bonds1

About benzotriazol-1-yl-(4-methylphenyl)methanone

benzotriazol-1-yl-(4-methylphenyl)methanone (PubChem CID 827004) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-methylphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-methylphenyl)methanone
PubChem CID827004
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Namebenzotriazol-1-yl-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3
InChIKeyYOYAUIFNAMODDP-UHFFFAOYSA-N
XLogP2.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-methylphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-methylphenyl)methanone (CID 827004) is benzotriazol-1-yl-(4-methylphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-methylphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl-(4-methylphenyl)methanone?
The InChIKey is YOYAUIFNAMODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3.
What are the key properties of benzotriazol-1-yl-(4-methylphenyl)methanone?
benzotriazol-1-yl-(4-methylphenyl)methanone has a molecular weight of 237.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-methylphenyl)methanone is sourced from PubChem (CID 827004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).