4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C9H13N5OS — CID 115391281

IUPAC4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccnn2C)n[nH]c1=S
InChIInChI=1S/C9H13N5OS/c1-13-7(3-4-10-13)8-11-12-9(16)14(8)5-6-15-2/h3-4H,5-6H2,1-2H3,(H,12,16)
InChIKeyAHPBXUZIXBMQBH-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.99
Rot. Bonds4

About 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391281) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115391281
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccnn2C)n[nH]c1=S
InChIInChI=1S/C9H13N5OS/c1-13-7(3-4-10-13)8-11-12-9(16)14(8)5-6-15-2/h3-4H,5-6H2,1-2H3,(H,12,16)
InChIKeyAHPBXUZIXBMQBH-UHFFFAOYSA-N
XLogP0.99
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.99
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-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 115391281) is 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2ccnn2C)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AHPBXUZIXBMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-13-7(3-4-10-13)8-11-12-9(16)14(8)5-6-15-2/h3-4H,5-6H2,1-2H3,(H,12,16).
What are the key properties of 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).