3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C10H11ClN4OS — CID 113300499

IUPAC3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccncc2Cl)n[nH]c1=S
InChIInChI=1S/C10H11ClN4OS/c1-16-5-4-15-9(13-14-10(15)17)7-2-3-12-6-8(7)11/h2-3,6H,4-5H2,1H3,(H,14,17)
InChIKeyPDVHPNLSBKPUDB-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.30
Rot. Bonds4

About 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300499) has the molecular formula C10H11ClN4OS and a molecular weight of 270.75 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300499
Molecular FormulaC10H11ClN4OS
Molecular Weight270.75 g/mol
Exact Mass270.03
IUPAC Name3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccncc2Cl)n[nH]c1=S
InChIInChI=1S/C10H11ClN4OS/c1-16-5-4-15-9(13-14-10(15)17)7-2-3-12-6-8(7)11/h2-3,6H,4-5H2,1H3,(H,14,17)
InChIKeyPDVHPNLSBKPUDB-UHFFFAOYSA-N
XLogP2.30
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523315

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 113300499) is 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2ccncc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PDVHPNLSBKPUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-16-5-4-15-9(13-14-10(15)17)7-2-3-12-6-8(7)11/h2-3,6H,4-5H2,1H3,(H,14,17).
What are the key properties of 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 270.75 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).