4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C14H12BrN3S2 — CID 106034004

IUPAC4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCc1ccc(Br)s1
InChIInChI=1S/C14H12BrN3S2/c15-12-7-6-11(20-12)8-9-18-13(16-17-14(18)19)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKeyNIIAGXRUQGKNDM-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.67
Rot. Bonds4

About 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 106034004) has the molecular formula C14H12BrN3S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID106034004
Molecular FormulaC14H12BrN3S2
Molecular Weight366.31 g/mol
Exact Mass364.97
IUPAC Name4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCc1ccc(Br)s1
InChIInChI=1S/C14H12BrN3S2/c15-12-7-6-11(20-12)8-9-18-13(16-17-14(18)19)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKeyNIIAGXRUQGKNDM-UHFFFAOYSA-N
XLogP4.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.67
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

4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63239871
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
CID 146572071
N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
CID 106338188
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106040067

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 106034004) is 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1CCc1ccc(Br)s1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NIIAGXRUQGKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S2/c15-12-7-6-11(20-12)8-9-18-13(16-17-14(18)19)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19).
What are the key properties of 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).