5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole

C16H18FN3O — CID 74236053

IUPAC5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole
SMILESFc1cccc(-n2nc(C3CCOC3)nc2CC2CC2)c1
InChIInChI=1S/C16H18FN3O/c17-13-2-1-3-14(9-13)20-15(8-11-4-5-11)18-16(19-20)12-6-7-21-10-12/h1-3,9,11-12H,4-8,10H2
InChIKeyXGSPUZSVZIHDNZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.86
Rot. Bonds4

About 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole

5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 74236053) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole
PubChem CID74236053
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole
SMILESFc1cccc(-n2nc(C3CCOC3)nc2CC2CC2)c1
InChIInChI=1S/C16H18FN3O/c17-13-2-1-3-14(9-13)20-15(8-11-4-5-11)18-16(19-20)12-6-7-21-10-12/h1-3,9,11-12H,4-8,10H2
InChIKeyXGSPUZSVZIHDNZ-UHFFFAOYSA-N
XLogP2.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole (CID 74236053) is 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole is Fc1cccc(-n2nc(C3CCOC3)nc2CC2CC2)c1.
What is the InChIKey of 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is XGSPUZSVZIHDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-13-2-1-3-14(9-13)20-15(8-11-4-5-11)18-16(19-20)12-6-7-21-10-12/h1-3,9,11-12H,4-8,10H2.
What are the key properties of 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole?
5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 287.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-1-(3-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 74236053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).