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

C12H16N4O3S — CID 63661957

IUPAC2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1C1CCC(=O)NC1
InChIInChI=1S/C12H16N4O3S/c17-9-4-3-8(5-13-9)16-11(7-1-2-7)14-15-12(16)20-6-10(18)19/h7-8H,1-6H2,(H,13,17)(H,18,19)
InChIKeyPOHYDWRWPQBARV-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.78
Rot. Bonds5

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

2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63661957) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63661957
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1C1CCC(=O)NC1
InChIInChI=1S/C12H16N4O3S/c17-9-4-3-8(5-13-9)16-11(7-1-2-7)14-15-12(16)20-6-10(18)19/h7-8H,1-6H2,(H,13,17)(H,18,19)
InChIKeyPOHYDWRWPQBARV-UHFFFAOYSA-N
XLogP0.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63661778
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
CID 63663393
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64741336
1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 9360738
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
N-cyclooctyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27628812
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379234

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63661957) is 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1C1CCC(=O)NC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is POHYDWRWPQBARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-9-4-3-8(5-13-9)16-11(7-1-2-7)14-15-12(16)20-6-10(18)19/h7-8H,1-6H2,(H,13,17)(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63661957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).