4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

C16H14N6S — CID 2767882

IUPAC4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnn(-c3ccccc3)c2-n2cccc2)n[nH]c1=S
InChIInChI=1S/C16H14N6S/c1-20-14(18-19-16(20)23)13-11-17-22(12-7-3-2-4-8-12)15(13)21-9-5-6-10-21/h2-11H,1H3,(H,19,23)
InChIKeyGYMMXAHMLFGWBW-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.12
Rot. Bonds3

About 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 2767882) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID2767882
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnn(-c3ccccc3)c2-n2cccc2)n[nH]c1=S
InChIInChI=1S/C16H14N6S/c1-20-14(18-19-16(20)23)13-11-17-22(12-7-3-2-4-8-12)15(13)21-9-5-6-10-21/h2-11H,1H3,(H,19,23)
InChIKeyGYMMXAHMLFGWBW-UHFFFAOYSA-N
XLogP3.12
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 2767882) is 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2cnn(-c3ccccc3)c2-n2cccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GYMMXAHMLFGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c1-20-14(18-19-16(20)23)13-11-17-22(12-7-3-2-4-8-12)15(13)21-9-5-6-10-21/h2-11H,1H3,(H,19,23).
What are the key properties of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 322.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2767882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).