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

C11H14N4OS — CID 17311024

IUPAC4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS/c1-16-8-4-7-15-10(13-14-11(15)17)9-5-2-3-6-12-9/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)
InChIKeyVHFJLKKRDHNUAD-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.04
Rot. Bonds5

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

4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 17311024) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID17311024
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C11H14N4OS/c1-16-8-4-7-15-10(13-14-11(15)17)9-5-2-3-6-12-9/h2-3,5-6H,4,7-8H2,1H3,(H,14,17)
InChIKeyVHFJLKKRDHNUAD-UHFFFAOYSA-N
XLogP2.04
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 17311024) is 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is COCCCn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VHFJLKKRDHNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-16-8-4-7-15-10(13-14-11(15)17)9-5-2-3-6-12-9/h2-3,5-6H,4,7-8H2,1H3,(H,14,17).
What are the key properties of 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).