4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

C19H20BrN7S — CID 51392352

IUPAC4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn([C@H](C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br
InChIInChI=1S/C19H20BrN7S/c1-12-17(20)13(2)27(24-12)14(3)18-22-23-19(28)26(18)16-9-21-25(11-16)10-15-7-5-4-6-8-15/h4-9,11,14H,10H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyPWNRJXFUOXHGEK-CQSZACIVSA-N
MW458.39 g/mol
LogP4.36
Rot. Bonds5

About 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 51392352) has the molecular formula C19H20BrN7S and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID51392352
Molecular FormulaC19H20BrN7S
Molecular Weight458.39 g/mol
Exact Mass457.07
IUPAC Name4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn([C@H](C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br
InChIInChI=1S/C19H20BrN7S/c1-12-17(20)13(2)27(24-12)14(3)18-22-23-19(28)26(18)16-9-21-25(11-16)10-15-7-5-4-6-8-15/h4-9,11,14H,10H2,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyPWNRJXFUOXHGEK-CQSZACIVSA-N
XLogP4.36
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.36
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 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 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) is 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1nn([C@H](C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c(C)c1Br.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PWNRJXFUOXHGEK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20BrN7S/c1-12-17(20)13(2)27(24-12)14(3)18-22-23-19(28)26(18)16-9-21-25(11-16)10-15-7-5-4-6-8-15/h4-9,11,14H,10H2,1-3H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 458.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51392352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).