3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C21H19N5OS — CID 155539266

IUPAC3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C21H19N5OS/c1-3-13-25-20(22-23-21(25)28)18-14-26(16-7-5-4-6-8-16)24-19(18)15-9-11-17(27-2)12-10-15/h3-12,14H,1,13H2,2H3,(H,23,28)
InChIKeyBQAKEVGRLCCEBZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.65
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 155539266) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID155539266
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C21H19N5OS/c1-3-13-25-20(22-23-21(25)28)18-14-26(16-7-5-4-6-8-16)24-19(18)15-9-11-17(27-2)12-10-15/h3-12,14H,1,13H2,2H3,(H,23,28)
InChIKeyBQAKEVGRLCCEBZ-UHFFFAOYSA-N
XLogP4.65
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 155539266) is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BQAKEVGRLCCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-3-13-25-20(22-23-21(25)28)18-14-26(16-7-5-4-6-8-16)24-19(18)15-9-11-17(27-2)12-10-15/h3-12,14H,1,13H2,2H3,(H,23,28).
What are the key properties of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 389.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155539266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).