3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H16N4O2S — CID 63704236

IUPAC3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SC2CNCC2O)n[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c1-5(2)13-8(15)11-12-9(13)16-7-4-10-3-6(7)14/h5-7,10,14H,3-4H2,1-2H3,(H,11,15)
InChIKeyXGMCBFZJGUHFPW-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.42
Rot. Bonds3

About 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 63704236) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID63704236
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SC2CNCC2O)n[nH]c1=O
InChIInChI=1S/C9H16N4O2S/c1-5(2)13-8(15)11-12-9(13)16-7-4-10-3-6(7)14/h5-7,10,14H,3-4H2,1-2H3,(H,11,15)
InChIKeyXGMCBFZJGUHFPW-UHFFFAOYSA-N
XLogP-0.42
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 62884798
3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64906767
3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79654426
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol
CID 63703172
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 102732812
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 63704236) is 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SC2CNCC2O)n[nH]c1=O.
What is the InChIKey of 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is XGMCBFZJGUHFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-5(2)13-8(15)11-12-9(13)16-7-4-10-3-6(7)14/h5-7,10,14H,3-4H2,1-2H3,(H,11,15).
What are the key properties of 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 244.32 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63704236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).