5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole

C14H16FN3O — CID 72881228

IUPAC5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C14H16FN3O/c1-18-13(16-10-17-18)14(6-8-19-9-7-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyXMJOVKFHCVKRJX-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.05
Rot. Bonds2

About 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole

5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole (PubChem CID 72881228) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole
PubChem CID72881228
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C14H16FN3O/c1-18-13(16-10-17-18)14(6-8-19-9-7-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyXMJOVKFHCVKRJX-UHFFFAOYSA-N
XLogP2.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-1,2,4-triazol-3-yl)-4-phenylpiperidine
CID 55108724
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56818906
4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
CID 59216265
1-[4-(4-fluorophenyl)oxan-4-yl]piperazine
CID 82303771
3-[(3R)-3-(4-fluorophenyl)oxolan-3-yl]-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,2,4-oxadiazole
CID 95218529
3-[3-[(3R)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]-1,4,6-trimethylpyridin-2-one
CID 95204467
4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole
CID 10018360
5-[[4-(bromomethyl)oxan-4-yl]methyl]-1-methyl-1,2,4-triazole
CID 66049521
4-(6-fluoro-1-methylbenzimidazol-2-yl)oxan-4-amine
CID 115292281
2-[4-(4-fluorophenyl)oxan-4-yl]-5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazole
CID 95617887
2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone
CID 20628028
4-azido-4-(4-fluorophenyl)oxane
CID 50989432

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole (CID 72881228) is 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole is Cn1ncnc1C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole?
The InChIKey is XMJOVKFHCVKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-18-13(16-10-17-18)14(6-8-19-9-7-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole?
5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole has a molecular weight of 261.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)oxan-4-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 72881228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).