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

C12H16N4OS — CID 43154572

IUPAC4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS/c1-2-17-8-4-7-16-11(14-15-12(16)18)10-5-3-6-13-9-10/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,18)
InChIKeyIVYNVBCBDYTOJQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.43
Rot. Bonds6

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

4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43154572) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID43154572
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS/c1-2-17-8-4-7-16-11(14-15-12(16)18)10-5-3-6-13-9-10/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,18)
InChIKeyIVYNVBCBDYTOJQ-UHFFFAOYSA-N
XLogP2.43
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.43
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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Related Compounds

4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114108684
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 35399696
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 43154572) is 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CCOCCCn1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IVYNVBCBDYTOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-2-17-8-4-7-16-11(14-15-12(16)18)10-5-3-6-13-9-10/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,18).
What are the key properties of 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 264.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43154572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).