(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

C12H15N3S — CID 822674

IUPAC(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESC[C@]1(C2CC2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H15N3S/c1-12(9-7-8-9)13-11(16)15(14-12)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,16)/t12-/m0/s1
InChIKeyTWPXNKVKSHHEAD-LBPRGKRZSA-N
MW233.34 g/mol
LogP2.01
Rot. Bonds2

About (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 822674) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID822674
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESC[C@]1(C2CC2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H15N3S/c1-12(9-7-8-9)13-11(16)15(14-12)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,16)/t12-/m0/s1
InChIKeyTWPXNKVKSHHEAD-LBPRGKRZSA-N
XLogP2.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 822674) is (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is C[C@]1(C2CC2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is TWPXNKVKSHHEAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3S/c1-12(9-7-8-9)13-11(16)15(14-12)10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,13,16)/t12-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 233.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 822674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).