3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid

C19H19F3N4O2S2 — CID 166236981

IUPAC3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(Sc3n[nH]c(-c4cccs4)n3)C2)cc1
InChIInChI=1S/C17H18N4S2.C2HF3O2/c1-2-5-13(6-3-1)11-21-9-8-14(12-21)23-17-18-16(19-20-17)15-7-4-10-22-15;3-2(4,5)1(6)7/h1-7,10,14H,8-9,11-12H2,(H,18,19,20);(H,6,7)
InChIKeyNPMIGJDHDIWZMJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.53
Rot. Bonds5

About 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid

3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid (PubChem CID 166236981) has the molecular formula C19H19F3N4O2S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
PubChem CID166236981
Molecular FormulaC19H19F3N4O2S2
Molecular Weight456.52 g/mol
Exact Mass456.09
IUPAC Name3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(Sc3n[nH]c(-c4cccs4)n3)C2)cc1
InChIInChI=1S/C17H18N4S2.C2HF3O2/c1-2-5-13(6-3-1)11-21-9-8-14(12-21)23-17-18-16(19-20-17)15-7-4-10-22-15;3-2(4,5)1(6)7/h1-7,10,14H,8-9,11-12H2,(H,18,19,20);(H,6,7)
InChIKeyNPMIGJDHDIWZMJ-UHFFFAOYSA-N
XLogP4.53
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid (CID 166236981) is 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCC(Sc3n[nH]c(-c4cccs4)n3)C2)cc1.
What is the InChIKey of 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The InChIKey is NPMIGJDHDIWZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2.C2HF3O2/c1-2-5-13(6-3-1)11-21-9-8-14(12-21)23-17-18-16(19-20-17)15-7-4-10-22-15;3-2(4,5)1(6)7/h1-7,10,14H,8-9,11-12H2,(H,18,19,20);(H,6,7).
What are the key properties of 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid has a molecular weight of 456.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166236981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).