(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

C17H19N3OS — CID 35264581

IUPAC(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCOc1ccc(C[C@]2(C)NC(=S)N(c3ccccc3)N2)cc1
InChIInChI=1S/C17H19N3OS/c1-17(12-13-8-10-15(21-2)11-9-13)18-16(22)20(19-17)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3,(H,18,22)/t17-/m1/s1
InChIKeyBYRPABIHYGGPJW-QGZVFWFLSA-N
MW313.43 g/mol
LogP2.85
Rot. Bonds4

About (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 35264581) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID35264581
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCOc1ccc(C[C@]2(C)NC(=S)N(c3ccccc3)N2)cc1
InChIInChI=1S/C17H19N3OS/c1-17(12-13-8-10-15(21-2)11-9-13)18-16(22)20(19-17)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3,(H,18,22)/t17-/m1/s1
InChIKeyBYRPABIHYGGPJW-QGZVFWFLSA-N
XLogP2.85
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione with MolForge

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Related Compounds

(5S)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599629
(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599639
2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
CID 686434
(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 822674
(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 94850519
1-[5-benzyl-4-(4-methoxyphenyl)-5-methylcyclopenta-1,3-dien-1-yl]-4-methoxybenzene
CID 101114423
(5R)-1-[(4-methoxyphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 101259421
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
3-[(4-methoxyphenyl)methyl]azetidin-3-ol
CID 83685225
(3S)-3-[(4-methoxyphenyl)methyl]-3-methyl-2H-1-benzofuran
CID 122398318
(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 1479355
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 35264581) is (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is COc1ccc(C[C@]2(C)NC(=S)N(c3ccccc3)N2)cc1.
What is the InChIKey of (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is BYRPABIHYGGPJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-17(12-13-8-10-15(21-2)11-9-13)18-16(22)20(19-17)14-6-4-3-5-7-14/h3-11,19H,12H2,1-2H3,(H,18,22)/t17-/m1/s1.
What are the key properties of (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 313.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 35264581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).