2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol

C17H20FN3OS — CID 111629920

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
SMILESC=CCn1c(SCC(O)c2ccc(F)cc2C)nnc1C1CC1
InChIInChI=1S/C17H20FN3OS/c1-3-8-21-16(12-4-5-12)19-20-17(21)23-10-15(22)14-7-6-13(18)9-11(14)2/h3,6-7,9,12,15,22H,1,4-5,8,10H2,2H3
InChIKeyCQQRHDGAZRKKEA-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.61
Rot. Bonds7

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol (PubChem CID 111629920) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
PubChem CID111629920
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
SMILESC=CCn1c(SCC(O)c2ccc(F)cc2C)nnc1C1CC1
InChIInChI=1S/C17H20FN3OS/c1-3-8-21-16(12-4-5-12)19-20-17(21)23-10-15(22)14-7-6-13(18)9-11(14)2/h3,6-7,9,12,15,22H,1,4-5,8,10H2,2H3
InChIKeyCQQRHDGAZRKKEA-UHFFFAOYSA-N
XLogP3.61
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629922
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110897566
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
3-cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 60541222
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55468279
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629924
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
CID 111629939
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol (CID 111629920) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol is C=CCn1c(SCC(O)c2ccc(F)cc2C)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol?
The InChIKey is CQQRHDGAZRKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-3-8-21-16(12-4-5-12)19-20-17(21)23-10-15(22)14-7-6-13(18)9-11(14)2/h3,6-7,9,12,15,22H,1,4-5,8,10H2,2H3.
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol has a molecular weight of 333.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol is sourced from PubChem (CID 111629920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).