(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C23H25N3O2S — CID 2464161

IUPAC(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-22-20(13-14-28-22)29-23-25-24-21(26(23)18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18,20H,1-3,10-11,13-15H2/t20-/m1/s1
InChIKeyOUVWDTHQSQLEQK-HXUWFJFHSA-N
MW407.54 g/mol
LogP4.93
Rot. Bonds5

About (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2464161) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2464161
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-22-20(13-14-28-22)29-23-25-24-21(26(23)18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18,20H,1-3,10-11,13-15H2/t20-/m1/s1
InChIKeyOUVWDTHQSQLEQK-HXUWFJFHSA-N
XLogP4.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2464161) is (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1.
What is the InChIKey of (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is OUVWDTHQSQLEQK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-22-20(13-14-28-22)29-23-25-24-21(26(23)18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18,20H,1-3,10-11,13-15H2/t20-/m1/s1.
What are the key properties of (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 407.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2464161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).