4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole

C19H25F2N5O — CID 143796547

IUPAC4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole
SMILESCC(O)C(C)c1ncncc1F.Cc1ccc(F)cc1C.Cn1cncn1
InChIInChI=1S/C8H11FN2O.C8H9F.C3H5N3/c1-5(6(2)12)8-7(9)3-10-4-11-8;1-6-3-4-8(9)5-7(6)2;1-6-3-4-2-5-6/h3-6,12H,1-2H3;3-5H,1-2H3;2-3H,1H3
InChIKeyHLZYTFXRCRDILQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.36
Rot. Bonds2

About 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole

4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole (PubChem CID 143796547) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole
PubChem CID143796547
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole
SMILESCC(O)C(C)c1ncncc1F.Cc1ccc(F)cc1C.Cn1cncn1
InChIInChI=1S/C8H11FN2O.C8H9F.C3H5N3/c1-5(6(2)12)8-7(9)3-10-4-11-8;1-6-3-4-8(9)5-7(6)2;1-6-3-4-2-5-6/h3-6,12H,1-2H3;3-5H,1-2H3;2-3H,1H3
InChIKeyHLZYTFXRCRDILQ-UHFFFAOYSA-N
XLogP3.36
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
CID 124708887
1-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 23374709
4-(1-chloroethyl)-5-fluoropyrimidine
CID 119085863
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
CID 89278450
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole?
The IUPAC name of 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole (CID 143796547) is 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole.
What is the SMILES notation for 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole?
The canonical SMILES for 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole is CC(O)C(C)c1ncncc1F.Cc1ccc(F)cc1C.Cn1cncn1.
What is the InChIKey of 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole?
The InChIKey is HLZYTFXRCRDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O.C8H9F.C3H5N3/c1-5(6(2)12)8-7(9)3-10-4-11-8;1-6-3-4-8(9)5-7(6)2;1-6-3-4-2-5-6/h3-6,12H,1-2H3;3-5H,1-2H3;2-3H,1H3.
What are the key properties of 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole?
4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole has a molecular weight of 377.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,2-dimethylbenzene;3-(5-fluoropyrimidin-4-yl)butan-2-ol;1-methyl-1,2,4-triazole is sourced from PubChem (CID 143796547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).