3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C14H15N5OS — CID 82527995

IUPAC3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1ncc(-c2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C14H15N5OS/c1-9-10(13-16-17-14(21)18(13)2)8-15-19(9)11-6-4-5-7-12(11)20-3/h4-8H,1-3H3,(H,17,21)
InChIKeyPGNCWMRJQBFZPJ-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.65
Rot. Bonds3

About 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82527995) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82527995
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1ncc(-c2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C14H15N5OS/c1-9-10(13-16-17-14(21)18(13)2)8-15-19(9)11-6-4-5-7-12(11)20-3/h4-8H,1-3H3,(H,17,21)
InChIKeyPGNCWMRJQBFZPJ-UHFFFAOYSA-N
XLogP2.65
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82527988
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389344
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
1-(2-methoxyphenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
CID 50973008
3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 25250205
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
5-bromo-2-(2-methoxyphenyl)pyridazin-3-one
CID 134828443
4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 44758620
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 82527995) is 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1ncc(-c2n[nH]c(=S)n2C)c1C.
What is the InChIKey of 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PGNCWMRJQBFZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-10(13-16-17-14(21)18(13)2)8-15-19(9)11-6-4-5-7-12(11)20-3/h4-8H,1-3H3,(H,17,21).
What are the key properties of 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82527995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).