(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

C12H17N3S — CID 781757

IUPAC(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCC(C)[C@]1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3S/c1-9(2)12(3)13-11(16)15(14-12)10-7-5-4-6-8-10/h4-9,14H,1-3H3,(H,13,16)/t12-/m1/s1
InChIKeyDAEYJORFHFJBSZ-GFCCVEGCSA-N
MW235.36 g/mol
LogP2.26
Rot. Bonds2

About (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (PubChem CID 781757) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
PubChem CID781757
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCC(C)[C@]1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3S/c1-9(2)12(3)13-11(16)15(14-12)10-7-5-4-6-8-10/h4-9,14H,1-3H3,(H,13,16)/t12-/m1/s1
InChIKeyDAEYJORFHFJBSZ-GFCCVEGCSA-N
XLogP2.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
CID 3831242
(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
5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 21204267
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 92503342
2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
CID 686434
(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 35264581
(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
CID 703814
5,5-diethyl-2-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3-thione
CID 134145469
1-phenyltetrazolidine-5-thione
CID 73472562
7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 10968327

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (CID 781757) is (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is CC(C)[C@]1(C)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The InChIKey is DAEYJORFHFJBSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(2)12(3)13-11(16)15(14-12)10-7-5-4-6-8-10/h4-9,14H,1-3H3,(H,13,16)/t12-/m1/s1.
What are the key properties of (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione has a molecular weight of 235.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 781757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).