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

C9H8BrN3S — CID 61414100

IUPAC4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1Cc1ccccc1Br
InChIInChI=1S/C9H8BrN3S/c10-8-4-2-1-3-7(8)5-13-6-11-12-9(13)14/h1-4,6H,5H2,(H,12,14)
InChIKeyLCLPSYIHKRTNEZ-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.75
Rot. Bonds2

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

4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 61414100) has the molecular formula C9H8BrN3S and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID61414100
Molecular FormulaC9H8BrN3S
Molecular Weight270.16 g/mol
Exact Mass268.96
IUPAC Name4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1Cc1ccccc1Br
InChIInChI=1S/C9H8BrN3S/c10-8-4-2-1-3-7(8)5-13-6-11-12-9(13)14/h1-4,6H,5H2,(H,12,14)
InChIKeyLCLPSYIHKRTNEZ-UHFFFAOYSA-N
XLogP2.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.75
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-[(3-bromobenzyl)amino]-4H-1,2,4-triazol-3-yl hydrosulfide
CID 892359
4-benzyl-5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol
CID 1243119
5-(3-bromophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676284
4-benzyl-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol
CID 889603
5-(2-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 676204
4-(3-Fluoro-benzyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 13754081
4-benzyl-4H-1,2,4-triazole-3-thiol
CID 12888443
4-Benzyl-5-((4-bromobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 21176675
5-Amino-4-benzyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 4219805
5-(4-bromophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 719740
5-(2-bromophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 693927
4-allyl-5-(3-bromophenyl)-4H-1,2,4-triazole-3-thiol
CID 701676

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 61414100) is 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LCLPSYIHKRTNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S/c10-8-4-2-1-3-7(8)5-13-6-11-12-9(13)14/h1-4,6H,5H2,(H,12,14).
What are the key properties of 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 270.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61414100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).