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

C19H20FN3S2 — CID 19719457

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1csc(CCC)c1
InChIInChI=1S/C19H20FN3S2/c1-3-7-16-11-15(13-24-16)18-21-22-19(23(18)10-4-2)25-12-14-8-5-6-9-17(14)20/h4-6,8-9,11,13H,2-3,7,10,12H2,1H3
InChIKeyACGREUJEUCTTEV-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.58
Rot. Bonds8

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

3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719457) has the molecular formula C19H20FN3S2 and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719457
Molecular FormulaC19H20FN3S2
Molecular Weight373.52 g/mol
Exact Mass373.11
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2F)nnc1-c1csc(CCC)c1
InChIInChI=1S/C19H20FN3S2/c1-3-7-16-11-15(13-24-16)18-21-22-19(23(18)10-4-2)25-12-14-8-5-6-9-17(14)20/h4-6,8-9,11,13H,2-3,7,10,12H2,1H3
InChIKeyACGREUJEUCTTEV-UHFFFAOYSA-N
XLogP5.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.58
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

N-(2-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719525
3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19718704
3-[(2-methylphenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19717830
N-benzyl-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719588
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719521
N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719526
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719156
N-(3,5-dimethylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719538
N-(2-ethylphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718775
N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719544
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719457) is 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is C=CCn1c(SCc2ccccc2F)nnc1-c1csc(CCC)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is ACGREUJEUCTTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S2/c1-3-7-16-11-15(13-24-16)18-21-22-19(23(18)10-4-2)25-12-14-8-5-6-9-17(14)20/h4-6,8-9,11,13H,2-3,7,10,12H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 373.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).