1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione

C15H21Cl2N3OS — CID 134177869

IUPAC1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione
SMILESOC(CCCCCl)(Cc1ccccc1Cl)CN1CNC(=S)N1
InChIInChI=1S/C15H21Cl2N3OS/c16-8-4-3-7-15(21,10-20-11-18-14(22)19-20)9-12-5-1-2-6-13(12)17/h1-2,5-6,21H,3-4,7-11H2,(H2,18,19,22)
InChIKeyQAOMOTMMWFTXHS-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.67
Rot. Bonds8

About 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione

1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione (PubChem CID 134177869) has the molecular formula C15H21Cl2N3OS and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione
PubChem CID134177869
Molecular FormulaC15H21Cl2N3OS
Molecular Weight362.33 g/mol
Exact Mass361.08
IUPAC Name1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione
SMILESOC(CCCCCl)(Cc1ccccc1Cl)CN1CNC(=S)N1
InChIInChI=1S/C15H21Cl2N3OS/c16-8-4-3-7-15(21,10-20-11-18-14(22)19-20)9-12-5-1-2-6-13(12)17/h1-2,5-6,21H,3-4,7-11H2,(H2,18,19,22)
InChIKeyQAOMOTMMWFTXHS-UHFFFAOYSA-N
XLogP2.67
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione?
The IUPAC name of 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione (CID 134177869) is 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione?
The canonical SMILES for 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione is OC(CCCCCl)(Cc1ccccc1Cl)CN1CNC(=S)N1.
What is the InChIKey of 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione?
The InChIKey is QAOMOTMMWFTXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3OS/c16-8-4-3-7-15(21,10-20-11-18-14(22)19-20)9-12-5-1-2-6-13(12)17/h1-2,5-6,21H,3-4,7-11H2,(H2,18,19,22).
What are the key properties of 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione?
1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione has a molecular weight of 362.33 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[(2-chlorophenyl)methyl]-2-hydroxyhexyl]-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 134177869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).