4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

C16H12BrClFN3S2 — CID 17373793

IUPAC4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C16H12BrClFN3S2/c17-11-2-5-13(6-3-11)22-15(20-21-16(22)23)9-24-8-10-1-4-12(19)7-14(10)18/h1-7H,8-9H2,(H,21,23)
InChIKeyPCJQCYYPKYDMRE-UHFFFAOYSA-N
MW444.78 g/mol
LogP5.92
Rot. Bonds5

About 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17373793) has the molecular formula C16H12BrClFN3S2 and a molecular weight of 444.78 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17373793
Molecular FormulaC16H12BrClFN3S2
Molecular Weight444.78 g/mol
Exact Mass442.93
IUPAC Name4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C16H12BrClFN3S2/c17-11-2-5-13(6-3-11)22-15(20-21-16(22)23)9-24-8-10-1-4-12(19)7-14(10)18/h1-7H,8-9H2,(H,21,23)
InChIKeyPCJQCYYPKYDMRE-UHFFFAOYSA-N
XLogP5.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 55.92
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-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17373793) is 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(CSCc2n[nH]c(=S)n2-c2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PCJQCYYPKYDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3S2/c17-11-2-5-13(6-3-11)22-15(20-21-16(22)23)9-24-8-10-1-4-12(19)7-14(10)18/h1-7H,8-9H2,(H,21,23).
What are the key properties of 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 444.78 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17373793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).