2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

C13H23N5O3S — CID 134702695

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@]1(CO)CN(C(=O)CSc2n[nH]c(N)n2)CC[C@@H]1O
InChIInChI=1S/C13H23N5O3S/c1-2-4-13(8-19)7-18(5-3-9(13)20)10(21)6-22-12-15-11(14)16-17-12/h9,19-20H,2-8H2,1H3,(H3,14,15,16,17)/t9-,13+/m0/s1
InChIKeySUPBQCAOMWBPRL-TVQRCGJNSA-N
MW329.43 g/mol
LogP-0.15
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (PubChem CID 134702695) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
PubChem CID134702695
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@]1(CO)CN(C(=O)CSc2n[nH]c(N)n2)CC[C@@H]1O
InChIInChI=1S/C13H23N5O3S/c1-2-4-13(8-19)7-18(5-3-9(13)20)10(21)6-22-12-15-11(14)16-17-12/h9,19-20H,2-8H2,1H3,(H3,14,15,16,17)/t9-,13+/m0/s1
InChIKeySUPBQCAOMWBPRL-TVQRCGJNSA-N
XLogP-0.15
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (CID 134702695) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is CCC[C@]1(CO)CN(C(=O)CSc2n[nH]c(N)n2)CC[C@@H]1O.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The InChIKey is SUPBQCAOMWBPRL-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-2-4-13(8-19)7-18(5-3-9(13)20)10(21)6-22-12-15-11(14)16-17-12/h9,19-20H,2-8H2,1H3,(H3,14,15,16,17)/t9-,13+/m0/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone has a molecular weight of 329.43 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is sourced from PubChem (CID 134702695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).