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

C18H15BrFN3OS — CID 1295795

IUPAC4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrFN3OS/c1-2-9-23-17(14-10-13(19)7-8-16(14)24)21-22-18(23)25-11-12-5-3-4-6-15(12)20/h2-8,10,24H,1,9,11H2
InChIKeyDNEVRDDCNUXHEU-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.03
Rot. Bonds6

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

4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol (PubChem CID 1295795) has the molecular formula C18H15BrFN3OS and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
PubChem CID1295795
Molecular FormulaC18H15BrFN3OS
Molecular Weight420.31 g/mol
Exact Mass419.01
IUPAC Name4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C18H15BrFN3OS/c1-2-9-23-17(14-10-13(19)7-8-16(14)24)21-22-18(23)25-11-12-5-3-4-6-15(12)20/h2-8,10,24H,1,9,11H2
InChIKeyDNEVRDDCNUXHEU-UHFFFAOYSA-N
XLogP5.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.03
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

3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
2-({[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 952027
methyl 2-(4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-ylthio)acetate
CID 1374428
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2209246
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3168998
[5-(2-Hydroxy-phenyl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 655666
2-[5-Methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
CID 863600
2-{[5-(4-Bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135616049
N'-((E)-(5-Bromo-2-hydroxyphenyl)methylidene)-2-((5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetohydrazide
CID 135715663

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol (CID 1295795) is 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol is C=CCn1c(SCc2ccccc2F)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is DNEVRDDCNUXHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3OS/c1-2-9-23-17(14-10-13(19)7-8-16(14)24)21-22-18(23)25-11-12-5-3-4-6-15(12)20/h2-8,10,24H,1,9,11H2.
What are the key properties of 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol?
4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 420.31 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 1295795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).