5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F3N4O4S — CID 155250251

IUPAC5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1c1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2S.C2HF3O2/c1-14-4-2-3-13-25(14)17-9-5-15(6-10-17)16-7-11-18(12-8-16)28-20-19(21(26)27)22-24-23-20;3-2(4,5)1(6)7/h5-12,14H,2-4,13H2,1H3,(H,26,27)(H,22,23,24);(H,6,7)
InChIKeySKPZVACPTOADLY-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.33
Rot. Bonds5

About 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250251) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250251
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1c1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2S.C2HF3O2/c1-14-4-2-3-13-25(14)17-9-5-15(6-10-17)16-7-11-18(12-8-16)28-20-19(21(26)27)22-24-23-20;3-2(4,5)1(6)7/h5-12,14H,2-4,13H2,1H3,(H,26,27)(H,22,23,24);(H,6,7)
InChIKeySKPZVACPTOADLY-UHFFFAOYSA-N
XLogP5.33
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250251) is 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCCCN1c1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SKPZVACPTOADLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S.C2HF3O2/c1-14-4-2-3-13-25(14)17-9-5-15(6-10-17)16-7-11-18(12-8-16)28-20-19(21(26)27)22-24-23-20;3-2(4,5)1(6)7/h5-12,14H,2-4,13H2,1H3,(H,26,27)(H,22,23,24);(H,6,7).
What are the key properties of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 508.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).