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

C21H22FN3OS — CID 112831300

IUPAC3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(OC(C)C)c2)nnc1-c1ccccc1F
InChIInChI=1S/C21H22FN3OS/c1-4-12-25-20(18-10-5-6-11-19(18)22)23-24-21(25)27-14-16-8-7-9-17(13-16)26-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3
InChIKeyLXMBPGDVPCEDBZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.35
Rot. Bonds8

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

3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112831300) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112831300
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(OC(C)C)c2)nnc1-c1ccccc1F
InChIInChI=1S/C21H22FN3OS/c1-4-12-25-20(18-10-5-6-11-19(18)22)23-24-21(25)27-14-16-8-7-9-17(13-16)26-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3
InChIKeyLXMBPGDVPCEDBZ-UHFFFAOYSA-N
XLogP5.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.35
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-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
N-[2-(3-fluorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842513
propan-2-yl 3-[[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1253898
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112831300) is 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(OC(C)C)c2)nnc1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LXMBPGDVPCEDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-4-12-25-20(18-10-5-6-11-19(18)22)23-24-21(25)27-14-16-8-7-9-17(13-16)26-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3.
What are the key properties of 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 383.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112831300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).