5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole

C12H14BrN3S — CID 8809371

IUPAC5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
SMILESCCCCSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3S/c1-2-3-8-17-12-14-11(15-16-12)9-6-4-5-7-10(9)13/h4-7H,2-3,8H2,1H3,(H,14,15,16)
InChIKeyCJQHCCKAKZGXSE-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.13
Rot. Bonds5

About 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole

5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole (PubChem CID 8809371) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
PubChem CID8809371
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
SMILESCCCCSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3S/c1-2-3-8-17-12-14-11(15-16-12)9-6-4-5-7-10(9)13/h4-7H,2-3,8H2,1H3,(H,14,15,16)
InChIKeyCJQHCCKAKZGXSE-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 56798525
3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 75415148
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 71876297
5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24521273
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
CID 31453206
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2083176
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2547972
5-(2-bromophenyl)-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 166214385
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 45352907
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734483
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734482

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole (CID 8809371) is 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole is CCCCSc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole?
The InChIKey is CJQHCCKAKZGXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-2-3-8-17-12-14-11(15-16-12)9-6-4-5-7-10(9)13/h4-7H,2-3,8H2,1H3,(H,14,15,16).
What are the key properties of 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole?
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole has a molecular weight of 312.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 8809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).