3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione

C12H14BrN3S — CID 113300083

IUPAC3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C12H14BrN3S/c1-2-7-16-11(14-15-12(16)17)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyVNKSHYYVOFBFPV-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione

3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300083) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID113300083
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cc2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C12H14BrN3S/c1-2-7-16-11(14-15-12(16)17)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyVNKSHYYVOFBFPV-UHFFFAOYSA-N
XLogP3.70
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
3-[[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 44817463
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391125
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione (CID 113300083) is 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(Cc2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VNKSHYYVOFBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-2-7-16-11(14-15-12(16)17)8-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).