3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H12ClN3OS — CID 764370

IUPAC3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
InChIKeyQWCCPFNBTXBJLC-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.16
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 764370) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID764370
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
InChIKeyQWCCPFNBTXBJLC-UHFFFAOYSA-N
XLogP4.16
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Nitro-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 864839
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methoxyphenoxy)methyl)-4-phenyl-
CID 801449
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 767150
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 769933
3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 986207
5-[(2-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 726013
4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 769937
4-(3-Chlorophenyl)-5-((o-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiol
CID 864575
2-(4-Chlorophenoxy)-N-{[4-(4-methoxyphenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-YL]methyl}acetamide
CID 5253364
5-(4-Chloro-3-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 788647

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 764370) is 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QWCCPFNBTXBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 317.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).