3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H16N4OS2 — CID 82427344

IUPAC3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C11H16N4OS2/c1-6(2)15-10(13-14-11(15)17)9-7(3)12-8(18-9)5-16-4/h6H,5H2,1-4H3,(H,14,17)
InChIKeySECWMMZDTYIYHJ-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 82427344) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID82427344
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1
InChIInChI=1S/C11H16N4OS2/c1-6(2)15-10(13-14-11(15)17)9-7(3)12-8(18-9)5-16-4/h6H,5H2,1-4H3,(H,14,17)
InChIKeySECWMMZDTYIYHJ-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.10
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-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
5-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82427369
3-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82423261
5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82435161
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
4-butan-2-yl-3-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82433556
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 82427344) is 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COCc1nc(C)c(-c2n[nH]c(=S)n2C(C)C)s1.
What is the InChIKey of 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SECWMMZDTYIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c1-6(2)15-10(13-14-11(15)17)9-7(3)12-8(18-9)5-16-4/h6H,5H2,1-4H3,(H,14,17).
What are the key properties of 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82427344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).