5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one

C16H21N3O3S — CID 97245537

IUPAC5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
SMILESCc1nnc(SCc2cc(=O)c(O)co2)n1[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C16H21N3O3S/c1-10-4-3-5-12(6-10)19-11(2)17-18-16(19)23-9-13-7-14(20)15(21)8-22-13/h7-8,10,12,21H,3-6,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyXLCQPQCTNYQBOL-JQWIXIFHSA-N
MW335.43 g/mol
LogP3.29
Rot. Bonds4

About 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one

5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one (PubChem CID 97245537) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
PubChem CID97245537
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
SMILESCc1nnc(SCc2cc(=O)c(O)co2)n1[C@H]1CCC[C@H](C)C1
InChIInChI=1S/C16H21N3O3S/c1-10-4-3-5-12(6-10)19-11(2)17-18-16(19)23-9-13-7-14(20)15(21)8-22-13/h7-8,10,12,21H,3-6,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyXLCQPQCTNYQBOL-JQWIXIFHSA-N
XLogP3.29
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one (CID 97245537) is 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one is Cc1nnc(SCc2cc(=O)c(O)co2)n1[C@H]1CCC[C@H](C)C1.
What is the InChIKey of 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
The InChIKey is XLCQPQCTNYQBOL-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-4-3-5-12(6-10)19-11(2)17-18-16(19)23-9-13-7-14(20)15(21)8-22-13/h7-8,10,12,21H,3-6,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one?
5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one has a molecular weight of 335.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[5-methyl-4-[(1S,3S)-3-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 97245537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).