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

C12H19N5OS — CID 2744201

IUPAC3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C12H19N5OS/c1-4-17-10(8-9(2)15-17)11-13-14-12(19)16(11)6-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,19)
InChIKeySUCBRXJAFNTURM-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.17
Rot. Bonds6

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

3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2744201) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID2744201
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1nc(C)cc1-c1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C12H19N5OS/c1-4-17-10(8-9(2)15-17)11-13-14-12(19)16(11)6-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,19)
InChIKeySUCBRXJAFNTURM-UHFFFAOYSA-N
XLogP2.17
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 2744201) is 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is CCn1nc(C)cc1-c1n[nH]c(=S)n1CCCOC.
What is the InChIKey of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SUCBRXJAFNTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-17-10(8-9(2)15-17)11-13-14-12(19)16(11)6-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,19).
What are the key properties of 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2744201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).