benzotriazol-1-yl-(2-methylfuran-3-yl)methanone

C12H9N3O2 — CID 898637

IUPACbenzotriazol-1-yl-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C12H9N3O2/c1-8-9(6-7-17-8)12(16)15-11-5-3-2-4-10(11)13-14-15/h2-7H,1H3
InChIKeyDTUKMQFBFZXVKB-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.02
Rot. Bonds1

About benzotriazol-1-yl-(2-methylfuran-3-yl)methanone

benzotriazol-1-yl-(2-methylfuran-3-yl)methanone (PubChem CID 898637) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is benzotriazol-1-yl-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(2-methylfuran-3-yl)methanone
PubChem CID898637
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Namebenzotriazol-1-yl-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nnc2ccccc21
InChIInChI=1S/C12H9N3O2/c1-8-9(6-7-17-8)12(16)15-11-5-3-2-4-10(11)13-14-15/h2-7H,1H3
InChIKeyDTUKMQFBFZXVKB-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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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(2-methylfuran-3-yl)methanone?
The IUPAC name of benzotriazol-1-yl-(2-methylfuran-3-yl)methanone (CID 898637) is benzotriazol-1-yl-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(2-methylfuran-3-yl)methanone?
The canonical SMILES for benzotriazol-1-yl-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(2-methylfuran-3-yl)methanone?
The InChIKey is DTUKMQFBFZXVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-9(6-7-17-8)12(16)15-11-5-3-2-4-10(11)13-14-15/h2-7H,1H3.
What are the key properties of benzotriazol-1-yl-(2-methylfuran-3-yl)methanone?
benzotriazol-1-yl-(2-methylfuran-3-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-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 898637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).