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

C16H14FN3S2 — CID 931737

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1-c1cccs1
InChIInChI=1S/C16H14FN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKeyFZMVMKOYSUSHRA-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.62
Rot. Bonds6

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

3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 931737) has the molecular formula C16H14FN3S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID931737
Molecular FormulaC16H14FN3S2
Molecular Weight331.44 g/mol
Exact Mass331.06
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(F)c2)nnc1-c1cccs1
InChIInChI=1S/C16H14FN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKeyFZMVMKOYSUSHRA-UHFFFAOYSA-N
XLogP4.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole (CID 931737) is 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole is C=CCn1c(SCc2cccc(F)c2)nnc1-c1cccs1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is FZMVMKOYSUSHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 331.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 931737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).