3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C15H12BrN3OS — CID 2054913

IUPAC3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12BrN3OS/c1-20-13-8-6-12(7-9-13)19-14(17-18-15(19)21)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,21)
InChIKeyCGTFUJNFADHJME-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.37
Rot. Bonds3

About 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2054913) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2054913
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12BrN3OS/c1-20-13-8-6-12(7-9-13)19-14(17-18-15(19)21)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,21)
InChIKeyCGTFUJNFADHJME-UHFFFAOYSA-N
XLogP4.37
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.37
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 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2054913) is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CGTFUJNFADHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-20-13-8-6-12(7-9-13)19-14(17-18-15(19)21)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,21).
What are the key properties of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 362.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2054913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).