3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H13N3O3S — CID 107786248

IUPAC3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1S[C@@H]1CCC[C@H]1O
InChIInChI=1S/C9H13N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5(6)13/h5-6,13H,2-4H2,1H3,(H,11,15)/t5-,6-/m1/s1
InChIKeyZHQFHEDLFORDTF-PHDIDXHHSA-N
MW243.29 g/mol
LogP-0.53
Rot. Bonds2

About 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786248) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786248
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1S[C@@H]1CCC[C@H]1O
InChIInChI=1S/C9H13N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5(6)13/h5-6,13H,2-4H2,1H3,(H,11,15)/t5-,6-/m1/s1
InChIKeyZHQFHEDLFORDTF-PHDIDXHHSA-N
XLogP-0.53
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786248) is 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1S[C@@H]1CCC[C@H]1O.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is ZHQFHEDLFORDTF-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5(6)13/h5-6,13H,2-4H2,1H3,(H,11,15)/t5-,6-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 243.29 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).