4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline

C14H11F3N4S — CID 45034452

IUPAC4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline
SMILESCCc1nc(Sc2ccnc3cc(C(F)(F)F)ccc23)n[nH]1
InChIInChI=1S/C14H11F3N4S/c1-2-12-19-13(21-20-12)22-11-5-6-18-10-7-8(14(15,16)17)3-4-9(10)11/h3-7H,2H2,1H3,(H,19,20,21)
InChIKeyDNZBHPGUTGFIPL-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.09
Rot. Bonds3

About 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline

4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 45034452) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID45034452
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline
SMILESCCc1nc(Sc2ccnc3cc(C(F)(F)F)ccc23)n[nH]1
InChIInChI=1S/C14H11F3N4S/c1-2-12-19-13(21-20-12)22-11-5-6-18-10-7-8(14(15,16)17)3-4-9(10)11/h3-7H,2H2,1H3,(H,19,20,21)
InChIKeyDNZBHPGUTGFIPL-UHFFFAOYSA-N
XLogP4.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline (CID 45034452) is 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline is CCc1nc(Sc2ccnc3cc(C(F)(F)F)ccc23)n[nH]1.
What is the InChIKey of 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is DNZBHPGUTGFIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S/c1-2-12-19-13(21-20-12)22-11-5-6-18-10-7-8(14(15,16)17)3-4-9(10)11/h3-7H,2H2,1H3,(H,19,20,21).
What are the key properties of 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline?
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 324.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 45034452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).