4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C12H17N5S — CID 55097339

IUPAC4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCN(C)CCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C12H17N5S/c1-3-16(2)8-9-17-11(14-15-12(17)18)10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3,(H,15,18)
InChIKeyHLNIQZSFPISPHK-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.95
Rot. Bonds5

About 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55097339) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55097339
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCN(C)CCn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C12H17N5S/c1-3-16(2)8-9-17-11(14-15-12(17)18)10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3,(H,15,18)
InChIKeyHLNIQZSFPISPHK-UHFFFAOYSA-N
XLogP1.95
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 55097339) is 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CCN(C)CCn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HLNIQZSFPISPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-3-16(2)8-9-17-11(14-15-12(17)18)10-6-4-5-7-13-10/h4-7H,3,8-9H2,1-2H3,(H,15,18).
What are the key properties of 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55097339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).