3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H15N3O2S — CID 102732812

IUPAC3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(S[C@@H]2CCCC[C@H]2O)n[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-12-8(14)10-11-9(12)15-7-5-3-2-4-6(7)13/h6-7,13H,2-5H2,1H3,(H,10,14)/t6-,7-/m1/s1
InChIKeyRIDQFHMWRQSVRU-RNFRBKRXSA-N
MW229.30 g/mol
LogP0.50
Rot. Bonds2

About 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 102732812) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID102732812
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(S[C@@H]2CCCC[C@H]2O)n[nH]c1=O
InChIInChI=1S/C9H15N3O2S/c1-12-8(14)10-11-9(12)15-7-5-3-2-4-6(7)13/h6-7,13H,2-5H2,1H3,(H,10,14)/t6-,7-/m1/s1
InChIKeyRIDQFHMWRQSVRU-RNFRBKRXSA-N
XLogP0.50
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 94865656
3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
4-cyclopropyl-3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 102735736
3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60670906
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786268
4-methyl-3-[[5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 64634551
3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786248
trans-(1R,2R)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexan-1-ol
CID 102732739
2-(1-methyltetrazol-5-yl)sulfanylcyclohexan-1-ol
CID 60714690
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-ol
CID 104603439
1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 79650632

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 102732812) is 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(S[C@@H]2CCCC[C@H]2O)n[nH]c1=O.
What is the InChIKey of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RIDQFHMWRQSVRU-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-12-8(14)10-11-9(12)15-7-5-3-2-4-6(7)13/h6-7,13H,2-5H2,1H3,(H,10,14)/t6-,7-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 229.30 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102732812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).