2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol

C18H16FN3OS — CID 2296881

IUPAC2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1ccccc1O
InChIInChI=1S/C18H16FN3OS/c1-2-11-22-17(14-8-4-6-10-16(14)23)20-21-18(22)24-12-13-7-3-5-9-15(13)19/h2-10,23H,1,11-12H2
InChIKeyXMXXEPHXYOCAOK-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.27
Rot. Bonds6

About 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol

2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol (PubChem CID 2296881) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
PubChem CID2296881
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1ccccc1O
InChIInChI=1S/C18H16FN3OS/c1-2-11-22-17(14-8-4-6-10-16(14)23)20-21-18(22)24-12-13-7-3-5-9-15(13)19/h2-10,23H,1,11-12H2
InChIKeyXMXXEPHXYOCAOK-UHFFFAOYSA-N
XLogP4.27
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 4264330
N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 155539557
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 649850

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol (CID 2296881) is 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol is C=CCn1c(SCc2ccccc2F)nnc1-c1ccccc1O.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is XMXXEPHXYOCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-2-11-22-17(14-8-4-6-10-16(14)23)20-21-18(22)24-12-13-7-3-5-9-15(13)19/h2-10,23H,1,11-12H2.
What are the key properties of 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 341.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 2296881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).