(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

C17H19N3O2S — CID 100599639

IUPAC(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCOc1ccc(N2N[C@](C)(c3ccc(OC)cc3)NC2=S)cc1
InChIInChI=1S/C17H19N3O2S/c1-17(12-4-8-14(21-2)9-5-12)18-16(23)20(19-17)13-6-10-15(22-3)11-7-13/h4-11,19H,1-3H3,(H,18,23)/t17-/m1/s1
InChIKeyBSVJJKBTWQXDLM-QGZVFWFLSA-N
MW329.43 g/mol
LogP2.78
Rot. Bonds4

About (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 100599639) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID100599639
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCOc1ccc(N2N[C@](C)(c3ccc(OC)cc3)NC2=S)cc1
InChIInChI=1S/C17H19N3O2S/c1-17(12-4-8-14(21-2)9-5-12)18-16(23)20(19-17)13-6-10-15(22-3)11-7-13/h4-11,19H,1-3H3,(H,18,23)/t17-/m1/s1
InChIKeyBSVJJKBTWQXDLM-QGZVFWFLSA-N
XLogP2.78
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 100599639) is (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is COc1ccc(N2N[C@](C)(c3ccc(OC)cc3)NC2=S)cc1.
What is the InChIKey of (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is BSVJJKBTWQXDLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-17(12-4-8-14(21-2)9-5-12)18-16(23)20(19-17)13-6-10-15(22-3)11-7-13/h4-11,19H,1-3H3,(H,18,23)/t17-/m1/s1.
What are the key properties of (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 329.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100599639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).