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

C23H21N7S — CID 127037524

IUPAC4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(-c4ccc(Cn5cccn5)cc4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C23H21N7S/c1-17-3-5-18(6-4-17)15-29-16-21(13-25-29)30-22(26-27-23(30)31)20-9-7-19(8-10-20)14-28-12-2-11-24-28/h2-13,16H,14-15H2,1H3,(H,27,31)
InChIKeyHHYIFAYMLSICCJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.39
Rot. Bonds6

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

4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 127037524) has the molecular formula C23H21N7S and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID127037524
Molecular FormulaC23H21N7S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c(-c4ccc(Cn5cccn5)cc4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C23H21N7S/c1-17-3-5-18(6-4-17)15-29-16-21(13-25-29)30-22(26-27-23(30)31)20-9-7-19(8-10-20)14-28-12-2-11-24-28/h2-13,16H,14-15H2,1H3,(H,27,31)
InChIKeyHHYIFAYMLSICCJ-UHFFFAOYSA-N
XLogP4.39
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.39
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-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 127037524) is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c(-c4ccc(Cn5cccn5)cc4)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HHYIFAYMLSICCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7S/c1-17-3-5-18(6-4-17)15-29-16-21(13-25-29)30-22(26-27-23(30)31)20-9-7-19(8-10-20)14-28-12-2-11-24-28/h2-13,16H,14-15H2,1H3,(H,27,31).
What are the key properties of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 427.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 127037524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).