5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid

C14H14Cl2N4O2S — CID 155250173

IUPAC5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N4O2S/c15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13/h1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19)
InChIKeyWZVVKSARRCBNIM-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.57
Rot. Bonds4

About 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid

5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250173) has the molecular formula C14H14Cl2N4O2S and a molecular weight of 373.27 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID155250173
Molecular FormulaC14H14Cl2N4O2S
Molecular Weight373.27 g/mol
Exact Mass372.02
IUPAC Name5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H14Cl2N4O2S/c15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13/h1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19)
InChIKeyWZVVKSARRCBNIM-UHFFFAOYSA-N
XLogP3.57
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid (CID 155250173) is 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is WZVVKSARRCBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2S/c15-10-2-1-8(7-11(10)16)20-5-3-9(4-6-20)23-13-12(14(21)22)17-19-18-13/h1-2,7,9H,3-6H2,(H,21,22)(H,17,18,19).
What are the key properties of 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 373.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).