benzotriazol-1-yl-(5-methylfuran-2-yl)methanone

C12H9N3O2 — CID 5166982

IUPACbenzotriazol-1-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)o1
InChIInChI=1S/C12H9N3O2/c1-8-6-7-11(17-8)12(16)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3
InChIKeyVAPSWOUHVVVZAG-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.02
Rot. Bonds1

About benzotriazol-1-yl-(5-methylfuran-2-yl)methanone

benzotriazol-1-yl-(5-methylfuran-2-yl)methanone (PubChem CID 5166982) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is benzotriazol-1-yl-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(5-methylfuran-2-yl)methanone
PubChem CID5166982
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Namebenzotriazol-1-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)n2nnc3ccccc32)o1
InChIInChI=1S/C12H9N3O2/c1-8-6-7-11(17-8)12(16)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3
InChIKeyVAPSWOUHVVVZAG-UHFFFAOYSA-N
XLogP2.02
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646
benzotriazol-1-yl-[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]phenyl]methanone
CID 102229671
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
methyl 6-(benzotriazole-1-carbonyl)pyridine-2-carboxylate
CID 121304473
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(5-methylfuran-2-yl)methanone?
The IUPAC name of benzotriazol-1-yl-(5-methylfuran-2-yl)methanone (CID 5166982) is benzotriazol-1-yl-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(5-methylfuran-2-yl)methanone?
The canonical SMILES for benzotriazol-1-yl-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)n2nnc3ccccc32)o1.
What is the InChIKey of benzotriazol-1-yl-(5-methylfuran-2-yl)methanone?
The InChIKey is VAPSWOUHVVVZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-6-7-11(17-8)12(16)15-10-5-3-2-4-9(10)13-14-15/h2-7H,1H3.
What are the key properties of benzotriazol-1-yl-(5-methylfuran-2-yl)methanone?
benzotriazol-1-yl-(5-methylfuran-2-yl)methanone has a molecular weight of 227.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 5166982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).