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

C18H18BrN7S — CID 17024009

IUPAC3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C18H18BrN7S/c1-12-3-5-14(6-4-12)9-24-11-16(8-20-24)26-17(22-23-18(26)27)13(2)25-10-15(19)7-21-25/h3-8,10-11,13H,9H2,1-2H3,(H,23,27)
InChIKeyXDHVLGYHHVNITI-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.05
Rot. Bonds5

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

3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 17024009) has the molecular formula C18H18BrN7S and a molecular weight of 444.36 g/mol. Its IUPAC name is 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID17024009
Molecular FormulaC18H18BrN7S
Molecular Weight444.36 g/mol
Exact Mass443.05
IUPAC Name3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C18H18BrN7S/c1-12-3-5-14(6-4-12)9-24-11-16(8-20-24)26-17(22-23-18(26)27)13(2)25-10-15(19)7-21-25/h3-8,10-11,13H,9H2,1-2H3,(H,23,27)
InChIKeyXDHVLGYHHVNITI-UHFFFAOYSA-N
XLogP4.05
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 19583697
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 51392425
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
4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 51392352
3-[1-(4-bromopyrazol-1-yl)propan-2-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 3461313
4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 19583967
4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 17023719
3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17023561
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 19583984
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918
3-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17026044

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 17024009) is 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[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-[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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(C(C)n4cc(Br)cn4)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XDHVLGYHHVNITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7S/c1-12-3-5-14(6-4-12)9-24-11-16(8-20-24)26-17(22-23-18(26)27)13(2)25-10-15(19)7-21-25/h3-8,10-11,13H,9H2,1-2H3,(H,23,27).
What are the key properties of 3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 444.36 g/mol, XLogP of 4.05, 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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17024009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).