2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H22N4O2S — CID 82753338

IUPAC2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N1CCC2CCCCC21
InChIInChI=1S/C14H22N4O2S/c1-2-17-13(15-16-14(17)21-9-12(19)20)18-8-7-10-5-3-4-6-11(10)18/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyDEPHKBQIQUWJGR-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.24
Rot. Bonds5

About 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 82753338) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID82753338
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1N1CCC2CCCCC21
InChIInChI=1S/C14H22N4O2S/c1-2-17-13(15-16-14(17)21-9-12(19)20)18-8-7-10-5-3-4-6-11(10)18/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyDEPHKBQIQUWJGR-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 82753338) is 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1N1CCC2CCCCC21.
What is the InChIKey of 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DEPHKBQIQUWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-17-13(15-16-14(17)21-9-12(19)20)18-8-7-10-5-3-4-6-11(10)18/h10-11H,2-9H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82753338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).