3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole

C13H14FN3S — CID 39959096

IUPAC3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1S[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3S/c1-3-8-17-9-15-16-13(17)18-10(2)11-4-6-12(14)7-5-11/h3-7,9-10H,1,8H2,2H3/t10-/m1/s1
InChIKeyNJWXVHGFMZVBHQ-SNVBAGLBSA-N
MW263.34 g/mol
LogP3.46
Rot. Bonds5

About 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 39959096) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID39959096
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1S[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3S/c1-3-8-17-9-15-16-13(17)18-10(2)11-4-6-12(14)7-5-11/h3-7,9-10H,1,8H2,2H3/t10-/m1/s1
InChIKeyNJWXVHGFMZVBHQ-SNVBAGLBSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
(E)-1-(2-Fluorophenyl)-N-[3-(methylsulfanyl)-4H-1,2,4-triazol-4-YL]methanimine
CID 9648278
3-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 777683
3-[(2-Chloro-4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 613711
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
1-[(4-Fluorophenyl)methyl]-5-[(4-fluorophenyl)methylthio]-1,2,4-triazole
CID 729799
3-[(4-Fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 738290
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
3-(3-Fluoro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 4557369

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole (CID 39959096) is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1S[C@H](C)c1ccc(F)cc1.
What is the InChIKey of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is NJWXVHGFMZVBHQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-3-8-17-9-15-16-13(17)18-10(2)11-4-6-12(14)7-5-11/h3-7,9-10H,1,8H2,2H3/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole?
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 263.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 39959096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).