4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

C12H18N4OS2 — CID 82423562

IUPAC4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc(CC(C)C)s2)n[nH]c1=S
InChIInChI=1S/C12H18N4OS2/c1-8(2)6-10-13-7-9(19-10)11-14-15-12(18)16(11)4-5-17-3/h7-8H,4-6H2,1-3H3,(H,15,18)
InChIKeyXFCGEQPGODEEEL-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.91
Rot. Bonds6

About 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 82423562) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID82423562
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc(CC(C)C)s2)n[nH]c1=S
InChIInChI=1S/C12H18N4OS2/c1-8(2)6-10-13-7-9(19-10)11-14-15-12(18)16(11)4-5-17-3/h7-8H,4-6H2,1-3H3,(H,15,18)
InChIKeyXFCGEQPGODEEEL-UHFFFAOYSA-N
XLogP2.91
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4775402
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424692
3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 82435855
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
4-ethyl-3-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424953
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
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-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
3-(2-cyclopropyl-4-ethyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 82429476

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 82423562) is 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cnc(CC(C)C)s2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XFCGEQPGODEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-8(2)6-10-13-7-9(19-10)11-14-15-12(18)16(11)4-5-17-3/h7-8H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 298.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).