5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione

C20H25N4O2S2+ — CID 9321446

IUPAC5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(OCc2nn(C[NH+]3CCc4sccc4[C@H]3C)c(=S)n2C)cc1
InChIInChI=1S/C20H24N4O2S2/c1-14-17-9-11-28-18(17)8-10-23(14)13-24-20(27)22(2)19(21-24)12-26-16-6-4-15(25-3)5-7-16/h4-7,9,11,14H,8,10,12-13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyKDMUXTSKARYXRH-CQSZACIVSA-O
MW417.58 g/mol
LogP2.76
Rot. Bonds6

About 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione

5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 9321446) has the molecular formula C20H25N4O2S2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID9321446
Molecular FormulaC20H25N4O2S2+
Molecular Weight417.58 g/mol
Exact Mass417.14
IUPAC Name5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(OCc2nn(C[NH+]3CCc4sccc4[C@H]3C)c(=S)n2C)cc1
InChIInChI=1S/C20H24N4O2S2/c1-14-17-9-11-28-18(17)8-10-23(14)13-24-20(27)22(2)19(21-24)12-26-16-6-4-15(25-3)5-7-16/h4-7,9,11,14H,8,10,12-13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyKDMUXTSKARYXRH-CQSZACIVSA-O
XLogP2.76
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione (CID 9321446) is 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione is COc1ccc(OCc2nn(C[NH+]3CCc4sccc4[C@H]3C)c(=S)n2C)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is KDMUXTSKARYXRH-CQSZACIVSA-O. The full InChI is InChI=1S/C20H24N4O2S2/c1-14-17-9-11-28-18(17)8-10-23(14)13-24-20(27)22(2)19(21-24)12-26-16-6-4-15(25-3)5-7-16/h4-7,9,11,14H,8,10,12-13H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione?
5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 417.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).