5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

C14H18FN3OS — CID 110922476

IUPAC5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCn1c(SCCCCCO)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c1-18-13(11-5-7-12(15)8-6-11)16-17-14(18)20-10-4-2-3-9-19/h5-8,19H,2-4,9-10H2,1H3
InChIKeyJGRCQIYGTYBIHV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.88
Rot. Bonds7

About 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol

5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (PubChem CID 110922476) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
PubChem CID110922476
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
SMILESCn1c(SCCCCCO)nnc1-c1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c1-18-13(11-5-7-12(15)8-6-11)16-17-14(18)20-10-4-2-3-9-19/h5-8,19H,2-4,9-10H2,1H3
InChIKeyJGRCQIYGTYBIHV-UHFFFAOYSA-N
XLogP2.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 78812410
3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87037569
3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613638
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
1-(3,4-dimethylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78764333

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The IUPAC name of 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol (CID 110922476) is 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is Cn1c(SCCCCCO)nnc1-c1ccc(F)cc1.
What is the InChIKey of 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
The InChIKey is JGRCQIYGTYBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-18-13(11-5-7-12(15)8-6-11)16-17-14(18)20-10-4-2-3-9-19/h5-8,19H,2-4,9-10H2,1H3.
What are the key properties of 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol?
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 110922476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).