3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C20H22BrN7S — CID 17024310

IUPAC3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2nc(C)c(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)c2C)cc1
InChIInChI=1S/C20H22BrN7S/c1-12-5-7-16(8-6-12)10-27-14(3)18(13(2)25-27)28-19(23-24-20(28)29)15(4)26-11-17(21)9-22-26/h5-9,11,15H,10H2,1-4H3,(H,24,29)
InChIKeyBNNQHSRVBTVZQW-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.67
Rot. Bonds5

About 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17024310) has the molecular formula C20H22BrN7S and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17024310
Molecular FormulaC20H22BrN7S
Molecular Weight472.42 g/mol
Exact Mass471.08
IUPAC Name3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2nc(C)c(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)c2C)cc1
InChIInChI=1S/C20H22BrN7S/c1-12-5-7-16(8-6-12)10-27-14(3)18(13(2)25-27)28-19(23-24-20(28)29)15(4)26-11-17(21)9-22-26/h5-9,11,15H,10H2,1-4H3,(H,24,29)
InChIKeyBNNQHSRVBTVZQW-UHFFFAOYSA-N
XLogP4.67
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17024310) is 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2nc(C)c(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)c2C)cc1.
What is the InChIKey of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BNNQHSRVBTVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN7S/c1-12-5-7-16(8-6-12)10-27-14(3)18(13(2)25-27)28-19(23-24-20(28)29)15(4)26-11-17(21)9-22-26/h5-9,11,15H,10H2,1-4H3,(H,24,29).
What are the key properties of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 472.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17024310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).