[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C19H17FN4O2 — CID 126773291

IUPAC[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1cc(F)ccc1-n1cc(C(=O)N2c3ccccc3OCC2C)nn1
InChIInChI=1S/C19H17FN4O2/c1-12-9-14(20)7-8-16(12)23-10-15(21-22-23)19(25)24-13(2)11-26-18-6-4-3-5-17(18)24/h3-10,13H,11H2,1-2H3
InChIKeySDESVYUNCZCKTE-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.14
Rot. Bonds2

About [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 126773291) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID126773291
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCc1cc(F)ccc1-n1cc(C(=O)N2c3ccccc3OCC2C)nn1
InChIInChI=1S/C19H17FN4O2/c1-12-9-14(20)7-8-16(12)23-10-15(21-22-23)19(25)24-13(2)11-26-18-6-4-3-5-17(18)24/h3-10,13H,11H2,1-2H3
InChIKeySDESVYUNCZCKTE-UHFFFAOYSA-N
XLogP3.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 126773291) is [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is Cc1cc(F)ccc1-n1cc(C(=O)N2c3ccccc3OCC2C)nn1.
What is the InChIKey of [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is SDESVYUNCZCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-12-9-14(20)7-8-16(12)23-10-15(21-22-23)19(25)24-13(2)11-26-18-6-4-3-5-17(18)24/h3-10,13H,11H2,1-2H3.
What are the key properties of [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 352.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 126773291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).