[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone

C15H12ClN3O2 — CID 5276264

IUPAC[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone
SMILESCc1coc(C)c1C(=O)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H12ClN3O2/c1-9-8-21-10(2)14(9)15(20)13-7-19(18-17-13)12-5-3-11(16)4-6-12/h3-8H,1-2H3
InChIKeyIBVVHOQKJOCSMS-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.36
Rot. Bonds3

About [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone

[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone (PubChem CID 5276264) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone
PubChem CID5276264
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone
SMILESCc1coc(C)c1C(=O)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C15H12ClN3O2/c1-9-8-21-10(2)14(9)15(20)13-7-19(18-17-13)12-5-3-11(16)4-6-12/h3-8H,1-2H3
InChIKeyIBVVHOQKJOCSMS-UHFFFAOYSA-N
XLogP3.36
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone (CID 5276264) is [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone is Cc1coc(C)c1C(=O)c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone?
The InChIKey is IBVVHOQKJOCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-9-8-21-10(2)14(9)15(20)13-7-19(18-17-13)12-5-3-11(16)4-6-12/h3-8H,1-2H3.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone?
[1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone has a molecular weight of 301.73 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]-(2,4-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 5276264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).