(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone

C13H14FN3O — CID 112744468

IUPAC(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)c2ncnn2C(C)C)c1
InChIInChI=1S/C13H14FN3O/c1-8(2)17-13(15-7-16-17)12(18)10-6-9(3)4-5-11(10)14/h4-8H,1-3H3
InChIKeyWSMICYBZPZRFON-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.54
Rot. Bonds3

About (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone

(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone (PubChem CID 112744468) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone
PubChem CID112744468
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCc1ccc(F)c(C(=O)c2ncnn2C(C)C)c1
InChIInChI=1S/C13H14FN3O/c1-8(2)17-13(15-7-16-17)12(18)10-6-9(3)4-5-11(10)14/h4-8H,1-3H3
InChIKeyWSMICYBZPZRFON-UHFFFAOYSA-N
XLogP2.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116581476
(1,5-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 105096035
2-fluoro-4-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 79777050
(2-ethylpyrazol-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 114972492
(4-bromo-1-methylpyrazol-5-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115815019
(1,3-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 102802735
(3,5-dichloro-2-pyridinyl)-(2-fluoro-5-methylphenyl)methanone
CID 79786089
2-fluoro-5-methylbenzoyl cyanide
CID 83808210
(2,5-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337442
(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methanone
CID 107475658
ethane;2-fluoro-5-methylbenzoyl chloride
CID 143991429
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone (CID 112744468) is (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone is Cc1ccc(F)c(C(=O)c2ncnn2C(C)C)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone?
The InChIKey is WSMICYBZPZRFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8(2)17-13(15-7-16-17)12(18)10-6-9(3)4-5-11(10)14/h4-8H,1-3H3.
What are the key properties of (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone?
(2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone has a molecular weight of 247.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 112744468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).