3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione

C18H22BrN5S — CID 3461202

IUPAC3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(C(C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1
InChIInChI=1S/C18H22BrN5S/c1-10-6-7-11(2)15(8-10)24-17(20-21-18(24)25)12(3)9-23-14(5)16(19)13(4)22-23/h6-8,12H,9H2,1-5H3,(H,21,25)
InChIKeyDWRBYNFLOQQTSN-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.93
Rot. Bonds4

About 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione

3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3461202) has the molecular formula C18H22BrN5S and a molecular weight of 420.38 g/mol. Its IUPAC name is 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3461202
Molecular FormulaC18H22BrN5S
Molecular Weight420.38 g/mol
Exact Mass419.08
IUPAC Name3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(C(C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1
InChIInChI=1S/C18H22BrN5S/c1-10-6-7-11(2)15(8-10)24-17(20-21-18(24)25)12(3)9-23-14(5)16(19)13(4)22-23/h6-8,12H,9H2,1-5H3,(H,21,25)
InChIKeyDWRBYNFLOQQTSN-UHFFFAOYSA-N
XLogP4.93
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 3461202) is 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(C(C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1.
What is the InChIKey of 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DWRBYNFLOQQTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5S/c1-10-6-7-11(2)15(8-10)24-17(20-21-18(24)25)12(3)9-23-14(5)16(19)13(4)22-23/h6-8,12H,9H2,1-5H3,(H,21,25).
What are the key properties of 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 420.38 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).