1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole

C16H20FN3O — CID 95144417

IUPAC1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCC(C)Cc1nc([C@H]2CCOC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3O/c1-11(2)9-15-18-16(12-7-8-21-10-12)20(19-15)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBNIFMYWUITYETO-LBPRGKRZSA-N
MW289.35 g/mol
LogP3.11
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole

1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole (PubChem CID 95144417) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
PubChem CID95144417
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
SMILESCC(C)Cc1nc([C@H]2CCOC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN3O/c1-11(2)9-15-18-16(12-7-8-21-10-12)20(19-15)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBNIFMYWUITYETO-LBPRGKRZSA-N
XLogP3.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole (CID 95144417) is 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole is CC(C)Cc1nc([C@H]2CCOC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
The InChIKey is BNIFMYWUITYETO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11(2)9-15-18-16(12-7-8-21-10-12)20(19-15)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole?
1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole has a molecular weight of 289.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 95144417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).