S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate

C13H14BrN3OS — CID 12888458

IUPACS-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate
SMILESCCCCn1cnnc1SC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-2-3-8-17-9-15-16-13(17)19-12(18)10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyOSCHHJCBXLZNQF-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.77
Rot. Bonds5

About S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate

S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate (PubChem CID 12888458) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate
PubChem CID12888458
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC NameS-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate
SMILESCCCCn1cnnc1SC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-2-3-8-17-9-15-16-13(17)19-12(18)10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3
InChIKeyOSCHHJCBXLZNQF-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromophenacyl)-1,2,4-triazole
CID 603161
1-(4-Bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
CID 71864714
1-(3-Bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
CID 71925025
1-Phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133851737
1-(4-Bromophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162649989
1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)ethanone
CID 3132101
1-(4-Bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 4884836
1-(4-Bromophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960103
4-[2-(4-Bromophenyl)-2-oxoethyl]-1-(thietan-3-yl)-1h-1,2,4-triazol-4-ium bromide
CID 167313283
4-Fluorophenyl 4-methyl(1,2,4-triazol-3-ylthio) ketone
CID 3391526
1-(4-Bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 790811
1-(4-Bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 4219643

Frequently Asked Questions

What is the IUPAC name of S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate?
The IUPAC name of S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate (CID 12888458) is S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate.
What is the SMILES notation for S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate?
The canonical SMILES for S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate is CCCCn1cnnc1SC(=O)c1ccc(Br)cc1.
What is the InChIKey of S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate?
The InChIKey is OSCHHJCBXLZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-2-3-8-17-9-15-16-13(17)19-12(18)10-4-6-11(14)7-5-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate?
S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate has a molecular weight of 340.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butyl-1,2,4-triazol-3-yl) 4-bromobenzenecarbothioate is sourced from PubChem (CID 12888458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).