1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole

C24H28FN3O — CID 143624079

IUPAC1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole
SMILESCc1cccc(Cc2nc(CC(C)C3CCOC3)nn2-c2ccc(C)cc2F)c1
InChIInChI=1S/C24H28FN3O/c1-16-5-4-6-19(11-16)14-24-26-23(13-18(3)20-9-10-29-15-20)27-28(24)22-8-7-17(2)12-21(22)25/h4-8,11-12,18,20H,9-10,13-15H2,1-3H3
InChIKeyZYXIMQRVKIKWCU-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.83
Rot. Bonds6

About 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole

1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole (PubChem CID 143624079) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole
PubChem CID143624079
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole
SMILESCc1cccc(Cc2nc(CC(C)C3CCOC3)nn2-c2ccc(C)cc2F)c1
InChIInChI=1S/C24H28FN3O/c1-16-5-4-6-19(11-16)14-24-26-23(13-18(3)20-9-10-29-15-20)27-28(24)22-8-7-17(2)12-21(22)25/h4-8,11-12,18,20H,9-10,13-15H2,1-3H3
InChIKeyZYXIMQRVKIKWCU-UHFFFAOYSA-N
XLogP4.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole (CID 143624079) is 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole is Cc1cccc(Cc2nc(CC(C)C3CCOC3)nn2-c2ccc(C)cc2F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole?
The InChIKey is ZYXIMQRVKIKWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-16-5-4-6-19(11-16)14-24-26-23(13-18(3)20-9-10-29-15-20)27-28(24)22-8-7-17(2)12-21(22)25/h4-8,11-12,18,20H,9-10,13-15H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole?
1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole has a molecular weight of 393.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methyl]-3-[2-(oxolan-3-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 143624079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).