(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone

C11H10FN3O — CID 115806795

IUPAC(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2C)c(F)c1
InChIInChI=1S/C11H10FN3O/c1-7-3-4-8(9(12)5-7)11(16)10-6-13-14-15(10)2/h3-6H,1-2H3
InChIKeyJSURCJCUWVUBGM-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.49
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone

(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 115806795) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
PubChem CID115806795
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cnnn2C)c(F)c1
InChIInChI=1S/C11H10FN3O/c1-7-3-4-8(9(12)5-7)11(16)10-6-13-14-15(10)2/h3-6H,1-2H3
InChIKeyJSURCJCUWVUBGM-UHFFFAOYSA-N
XLogP1.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 115806610
(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methanone
CID 102802910
(1,5-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 105096035
(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 105131453
(2,5-dimethylpyrazol-3-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105129319
(4-chloro-1-propylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115805703
(2-fluoro-4-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 107129912
(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 114686112
(2-chlorophenyl)-(2-fluoro-4-methylphenyl)methanone
CID 114963346
(2,5-dibromothiophen-3-yl)-(3-methyltriazol-4-yl)methanone
CID 107967814
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115803927
(4-bromo-1-methylpyrazol-5-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115815019

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone (CID 115806795) is (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone is Cc1ccc(C(=O)c2cnnn2C)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is JSURCJCUWVUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-7-3-4-8(9(12)5-7)11(16)10-6-13-14-15(10)2/h3-6H,1-2H3.
What are the key properties of (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone?
(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 219.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 115806795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).