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

C14H24N4O2S — CID 62331825

IUPAC2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCC(C)CC1C
InChIInChI=1S/C14H24N4O2S/c1-4-6-18-13(15-16-14(18)21-9-12(19)20)17-7-5-10(2)8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyDYSKRSKVJIZEMJ-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.49
Rot. Bonds6

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

2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62331825) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62331825
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCC(C)CC1C
InChIInChI=1S/C14H24N4O2S/c1-4-6-18-13(15-16-14(18)21-9-12(19)20)17-7-5-10(2)8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyDYSKRSKVJIZEMJ-UHFFFAOYSA-N
XLogP2.49
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62331825) is 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1N1CCC(C)CC1C.
What is the InChIKey of 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DYSKRSKVJIZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-6-18-13(15-16-14(18)21-9-12(19)20)17-7-5-10(2)8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62331825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).