4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione

C15H12ClN3OS — CID 157430703

IUPAC4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Oc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C15H12ClN3OS/c1-10-8-13(6-7-14(10)16)20-12-4-2-11(3-5-12)19-9-17-18-15(19)21/h2-9H,1H3,(H,18,21)
InChIKeyBQMPBTVHPUUEBZ-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.68
Rot. Bonds3

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

4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 157430703) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID157430703
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Oc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl
InChIInChI=1S/C15H12ClN3OS/c1-10-8-13(6-7-14(10)16)20-12-4-2-11(3-5-12)19-9-17-18-15(19)21/h2-9H,1H3,(H,18,21)
InChIKeyBQMPBTVHPUUEBZ-UHFFFAOYSA-N
XLogP4.68
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 157430703) is 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione is Cc1cc(Oc2ccc(-n3cn[nH]c3=S)cc2)ccc1Cl.
What is the InChIKey of 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BQMPBTVHPUUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-10-8-13(6-7-14(10)16)20-12-4-2-11(3-5-12)19-9-17-18-15(19)21/h2-9H,1H3,(H,18,21).
What are the key properties of 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 317.80 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 157430703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).