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

C19H23N4S2+ — CID 9321604

IUPAC4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccccc1-c1nn(C[NH+]2CCc3sccc3[C@H]2C)c(=S)n1C
InChIInChI=1S/C19H22N4S2/c1-13-6-4-5-7-15(13)18-20-23(19(24)21(18)3)12-22-10-8-17-16(14(22)2)9-11-25-17/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyFYZDPGARGYTZOJ-CQSZACIVSA-O
MW371.56 g/mol
LogP3.15
Rot. Bonds3

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

4-methyl-5-(2-methylphenyl)-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 9321604) has the molecular formula C19H23N4S2+ and a molecular weight of 371.56 g/mol. Its IUPAC name is 4-methyl-5-(2-methylphenyl)-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 Name4-methyl-5-(2-methylphenyl)-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 CID9321604
Molecular FormulaC19H23N4S2+
Molecular Weight371.56 g/mol
Exact Mass371.14
IUPAC Name4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccccc1-c1nn(C[NH+]2CCc3sccc3[C@H]2C)c(=S)n1C
InChIInChI=1S/C19H22N4S2/c1-13-6-4-5-7-15(13)18-20-23(19(24)21(18)3)12-22-10-8-17-16(14(22)2)9-11-25-17/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyFYZDPGARGYTZOJ-CQSZACIVSA-O
XLogP3.15
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-(2-chlorophenyl)-2-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9320854
5-cyclopropyl-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 9321252
4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9321608
5-(2-chlorophenyl)-2-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9322986
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
4-cyclopropyl-2-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 9320668
1-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazole-2-thione
CID 9321045
2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321338
1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321667
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9322749
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
N-tert-butyl-2-[4-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245279

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylphenyl)-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 4-methyl-5-(2-methylphenyl)-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 9321604) is 4-methyl-5-(2-methylphenyl)-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 4-methyl-5-(2-methylphenyl)-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 4-methyl-5-(2-methylphenyl)-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 Cc1ccccc1-c1nn(C[NH+]2CCc3sccc3[C@H]2C)c(=S)n1C.
What is the InChIKey of 4-methyl-5-(2-methylphenyl)-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 FYZDPGARGYTZOJ-CQSZACIVSA-O. The full InChI is InChI=1S/C19H22N4S2/c1-13-6-4-5-7-15(13)18-20-23(19(24)21(18)3)12-22-10-8-17-16(14(22)2)9-11-25-17/h4-7,9,11,14H,8,10,12H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of 4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione?
4-methyl-5-(2-methylphenyl)-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 371.56 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylphenyl)-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 9321604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).