3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole

C20H19BrFN3O2S — CID 112844711

IUPAC3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(OC)c(OC)c2Br)nnc1-c1ccccc1F
InChIInChI=1S/C20H19BrFN3O2S/c1-4-11-25-19(14-7-5-6-8-15(14)22)23-24-20(25)28-12-13-9-10-16(26-2)18(27-3)17(13)21/h4-10H,1,11-12H2,2-3H3
InChIKeyCRMYHFDUZQQDIQ-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.34
Rot. Bonds8

About 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole

3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112844711) has the molecular formula C20H19BrFN3O2S and a molecular weight of 464.36 g/mol. Its IUPAC name is 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID112844711
Molecular FormulaC20H19BrFN3O2S
Molecular Weight464.36 g/mol
Exact Mass463.04
IUPAC Name3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(OC)c(OC)c2Br)nnc1-c1ccccc1F
InChIInChI=1S/C20H19BrFN3O2S/c1-4-11-25-19(14-7-5-6-8-15(14)22)23-24-20(25)28-12-13-9-10-16(26-2)18(27-3)17(13)21/h4-10H,1,11-12H2,2-3H3
InChIKeyCRMYHFDUZQQDIQ-UHFFFAOYSA-N
XLogP5.34
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798701
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 5178149
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 112784377
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112831300
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 112844711) is 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(OC)c(OC)c2Br)nnc1-c1ccccc1F.
What is the InChIKey of 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is CRMYHFDUZQQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O2S/c1-4-11-25-19(14-7-5-6-8-15(14)22)23-24-20(25)28-12-13-9-10-16(26-2)18(27-3)17(13)21/h4-10H,1,11-12H2,2-3H3.
What are the key properties of 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 464.36 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).