3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

C16H16FN3O2 — CID 174449649

IUPAC3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESOC(CCc1cocc1Cc1cccc(F)c1)c1ncn[nH]1
InChIInChI=1S/C16H16FN3O2/c17-14-3-1-2-11(7-14)6-13-9-22-8-12(13)4-5-15(21)16-18-10-19-20-16/h1-3,7-10,15,21H,4-6H2,(H,18,19,20)
InChIKeyAXMVLFISXQAUPR-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.79
Rot. Bonds6

About 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (PubChem CID 174449649) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
PubChem CID174449649
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESOC(CCc1cocc1Cc1cccc(F)c1)c1ncn[nH]1
InChIInChI=1S/C16H16FN3O2/c17-14-3-1-2-11(7-14)6-13-9-22-8-12(13)4-5-15(21)16-18-10-19-20-16/h1-3,7-10,15,21H,4-6H2,(H,18,19,20)
InChIKeyAXMVLFISXQAUPR-UHFFFAOYSA-N
XLogP2.79
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (CID 174449649) is 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is OC(CCc1cocc1Cc1cccc(F)c1)c1ncn[nH]1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The InChIKey is AXMVLFISXQAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-14-3-1-2-11(7-14)6-13-9-22-8-12(13)4-5-15(21)16-18-10-19-20-16/h1-3,7-10,15,21H,4-6H2,(H,18,19,20).
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol has a molecular weight of 301.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is sourced from PubChem (CID 174449649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).