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

C14H24N4O2S — CID 83017936

IUPAC2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1N1C(C)CCCC1C
InChIInChI=1S/C14H24N4O2S/c1-4-6-12-15-16-14(21-9-13(19)20)18(12)17-10(2)7-5-8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyQWOBHKQDMLLKIO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.31
Rot. Bonds6

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

2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83017936) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83017936
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1N1C(C)CCCC1C
InChIInChI=1S/C14H24N4O2S/c1-4-6-12-15-16-14(21-9-13(19)20)18(12)17-10(2)7-5-8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyQWOBHKQDMLLKIO-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83019266
2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017935
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419253
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[[4-(3-methylpentan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61463729
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83017936) is 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1N1C(C)CCCC1C.
What is the InChIKey of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QWOBHKQDMLLKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-6-12-15-16-14(21-9-13(19)20)18(12)17-10(2)7-5-8-11(17)3/h10-11H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylpiperidin-1-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83017936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).