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

C10H15N3O3S — CID 107786268

IUPAC3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1S[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H15N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6(7)14/h6-7,14H,2-5H2,1H3,(H,12,16)/t6-,7-/m1/s1
InChIKeyOUYGSRRSXSLKNI-RNFRBKRXSA-N
MW257.31 g/mol
LogP-0.14
Rot. Bonds2

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

3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786268) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786268
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1S[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H15N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6(7)14/h6-7,14H,2-5H2,1H3,(H,12,16)/t6-,7-/m1/s1
InChIKeyOUYGSRRSXSLKNI-RNFRBKRXSA-N
XLogP-0.14
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.14
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-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786268) is 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1S[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is OUYGSRRSXSLKNI-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6(7)14/h6-7,14H,2-5H2,1H3,(H,12,16)/t6-,7-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 257.31 g/mol, XLogP of -0.14, 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-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).