5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

C16H25N3S — CID 21204267

IUPAC5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20)
InChIKeyACIYDUVEHVANLF-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.96
Rot. Bonds7

About 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione

5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 21204267) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID21204267
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCCC1(C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20)
InChIKeyACIYDUVEHVANLF-UHFFFAOYSA-N
XLogP3.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 2905976
5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 133185819
2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
CID 686434
2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione
CID 3818872
(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 35264581
(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one
CID 92503336
(5R)-5-methyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
CID 781757
5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
CID 3831242
3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole
CID 20822693
(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
CID 703814
5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione
CID 18891858
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 21204267) is 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is CCCCCCCC1(C)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is ACIYDUVEHVANLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20).
What are the key properties of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 291.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 21204267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).