2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione

C14H20ClN3S — CID 3770091

IUPAC2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione
SMILESCCCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C14H20ClN3S/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)
InChIKeyISRBXXCUXQFMDW-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione

2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione (PubChem CID 3770091) has the molecular formula C14H20ClN3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione
PubChem CID3770091
Molecular FormulaC14H20ClN3S
Molecular Weight297.85 g/mol
Exact Mass297.11
IUPAC Name2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione
SMILESCCCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C14H20ClN3S/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)
InChIKeyISRBXXCUXQFMDW-UHFFFAOYSA-N
XLogP3.84
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione (CID 3770091) is 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione is CCCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione?
The InChIKey is ISRBXXCUXQFMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione has a molecular weight of 297.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-5-pentyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3770091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).