1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole

C15H20FN3 — CID 25170867

IUPAC1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
SMILESCCCC[C@H](CCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C15H20FN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyWDPNKKGNWZRQSI-CYBMUJFWSA-N
MW261.34 g/mol
LogP3.78
Rot. Bonds7

About 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole

1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole (PubChem CID 25170867) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
PubChem CID25170867
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
SMILESCCCC[C@H](CCn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C15H20FN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyWDPNKKGNWZRQSI-CYBMUJFWSA-N
XLogP3.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole (CID 25170867) is 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole is CCCC[C@H](CCn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole?
The InChIKey is WDPNKKGNWZRQSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole?
1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole has a molecular weight of 261.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole is sourced from PubChem (CID 25170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).