5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione

C12H17N3S — CID 777684

IUPAC5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16)
InChIKeyMJCTZGPFYYZDSK-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.40
Rot. Bonds3

About 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione

5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 777684) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID777684
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16)
InChIKeyMJCTZGPFYYZDSK-UHFFFAOYSA-N
XLogP2.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.40
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

1-Phenyl-5-mercaptotetrazole
CID 690730
Hydrazinecarbothioamide, N-phenyl-
CID 730679
1-Methyl-3-phenylthiourea
CID 698294
bismuthiol II
CID 1810543
3-Butyl-1-phenylthiourea
CID 3034183
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451
N-(3-Fluorophenyl)hydrazinecarbothioamide
CID 2737499
N,2-Diphenylhydrazinecarbothioamide
CID 775364
8-(2-Methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703114
N1-(3-fluorophenyl)-2-(tert-butyl)hydrazine-1-carbothioamide
CID 2731799
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
5-Methyl-2-phenyl-1,2-dihydro-[1,2,4]triazole-3-thione
CID 700801

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 777684) is 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is MJCTZGPFYYZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione?
5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 235.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 777684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).