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

C16H18BrN5S — CID 3461313

IUPAC3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(C)Cn3cc(Br)cn3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H18BrN5S/c1-10-4-5-14(11(2)6-10)22-15(19-20-16(22)23)12(3)8-21-9-13(17)7-18-21/h4-7,9,12H,8H2,1-3H3,(H,20,23)
InChIKeyXDDVJINRMJDBPE-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.31
Rot. Bonds4

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

3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3461313) has the molecular formula C16H18BrN5S and a molecular weight of 392.33 g/mol. Its IUPAC name is 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3461313
Molecular FormulaC16H18BrN5S
Molecular Weight392.33 g/mol
Exact Mass391.05
IUPAC Name3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C(C)Cn3cc(Br)cn3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H18BrN5S/c1-10-4-5-14(11(2)6-10)22-15(19-20-16(22)23)12(3)8-21-9-13(17)7-18-21/h4-7,9,12H,8H2,1-3H3,(H,20,23)
InChIKeyXDDVJINRMJDBPE-UHFFFAOYSA-N
XLogP4.31
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 3461313) is 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C(C)Cn3cc(Br)cn3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XDDVJINRMJDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S/c1-10-4-5-14(11(2)6-10)22-15(19-20-16(22)23)12(3)8-21-9-13(17)7-18-21/h4-7,9,12H,8H2,1-3H3,(H,20,23).
What are the key properties of 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 392.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).