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

C19H17ClFN3OS — CID 19731678

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H17ClFN3OS/c1-3-9-24-18(16-11-14(20)7-8-17(16)25-2)22-23-19(24)26-12-13-5-4-6-15(21)10-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyFFTGWDWCUIFAGB-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.22
Rot. Bonds7

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

3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19731678) has the molecular formula C19H17ClFN3OS and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19731678
Molecular FormulaC19H17ClFN3OS
Molecular Weight389.88 g/mol
Exact Mass389.08
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H17ClFN3OS/c1-3-9-24-18(16-11-14(20)7-8-17(16)25-2)22-23-19(24)26-12-13-5-4-6-15(21)10-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyFFTGWDWCUIFAGB-UHFFFAOYSA-N
XLogP5.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17388486
3-(5-chloro-2-methoxyphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17262974
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17264936
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17271108
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19731678) is 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(F)c2)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is FFTGWDWCUIFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3OS/c1-3-9-24-18(16-11-14(20)7-8-17(16)25-2)22-23-19(24)26-12-13-5-4-6-15(21)10-13/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 389.88 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19731678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).