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

C20H20FN3OS — CID 8953088

IUPAC3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(C)ccc2OC)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS/c1-4-11-24-19(15-6-8-17(21)9-7-15)22-23-20(24)26-13-16-12-14(2)5-10-18(16)25-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyZHMIVPYLVUSVNB-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.88
Rot. Bonds7

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

3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 8953088) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID8953088
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(C)ccc2OC)nnc1-c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS/c1-4-11-24-19(15-6-8-17(21)9-7-15)22-23-20(24)26-13-16-12-14(2)5-10-18(16)25-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyZHMIVPYLVUSVNB-UHFFFAOYSA-N
XLogP4.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.88
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-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
1-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2397791
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
N-(2,5-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500571
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7126762
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 8953088) is 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc(C)ccc2OC)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is ZHMIVPYLVUSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-4-11-24-19(15-6-8-17(21)9-7-15)22-23-20(24)26-13-16-12-14(2)5-10-18(16)25-3/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 369.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 8953088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).