2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H22N4O2S — CID 83017935

IUPAC2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(C)N1n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C14H22N4O2S/c1-9-4-3-5-10(2)17(9)18-13(11-6-7-11)15-16-14(18)21-8-12(19)20/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyXDLYUCOPCFCEPP-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.23
Rot. Bonds5

About 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83017935) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83017935
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(C)N1n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C14H22N4O2S/c1-9-4-3-5-10(2)17(9)18-13(11-6-7-11)15-16-14(18)21-8-12(19)20/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyXDLYUCOPCFCEPP-UHFFFAOYSA-N
XLogP2.23
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83017935) is 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(C)N1n1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XDLYUCOPCFCEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-9-4-3-5-10(2)17(9)18-13(11-6-7-11)15-16-14(18)21-8-12(19)20/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).