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

C12H19N5OS — CID 5253517

IUPAC4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(CCn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C12H19N5OS/c1-10-4-7-16(15-10)8-5-11-13-14-12(19)17(11)6-3-9-18-2/h4,7H,3,5-6,8-9H2,1-2H3,(H,14,19)
InChIKeyOICXARVRDAWTAA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds7

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

4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 5253517) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID5253517
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(CCn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C12H19N5OS/c1-10-4-7-16(15-10)8-5-11-13-14-12(19)17(11)6-3-9-18-2/h4,7H,3,5-6,8-9H2,1-2H3,(H,14,19)
InChIKeyOICXARVRDAWTAA-UHFFFAOYSA-N
XLogP1.72
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 5253517) is 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is COCCCn1c(CCn2ccc(C)n2)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OICXARVRDAWTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-10-4-7-16(15-10)8-5-11-13-14-12(19)17(11)6-3-9-18-2/h4,7H,3,5-6,8-9H2,1-2H3,(H,14,19).
What are the key properties of 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5253517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).