5-benzyl-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

C21H25N4S2+ — CID 9323000

IUPAC5-benzyl-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
SMILESCn1c(Cc2ccccc2)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S
InChIInChI=1S/C21H24N4S2/c1-23-19(13-15-5-3-2-4-6-15)22-25(21(23)26)14-24-11-9-18-17(10-12-27-18)20(24)16-7-8-16/h2-6,10,12,16,20H,7-9,11,13-14H2,1H3/p+1/t20-/m0/s1
InChIKeyXHHOXWRSZQGLNB-FQEVSTJZSA-O
MW397.59 g/mol
LogP3.15
Rot. Bonds5

About 5-benzyl-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

5-benzyl-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 (PubChem CID 9323000) has the molecular formula C21H25N4S2+ and a molecular weight of 397.59 g/mol. Its IUPAC name is 5-benzyl-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.

Molecular Properties

Compound Name5-benzyl-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
PubChem CID9323000
Molecular FormulaC21H25N4S2+
Molecular Weight397.59 g/mol
Exact Mass397.15
IUPAC Name5-benzyl-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
SMILESCn1c(Cc2ccccc2)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S
InChIInChI=1S/C21H24N4S2/c1-23-19(13-15-5-3-2-4-6-15)22-25(21(23)26)14-24-11-9-18-17(10-12-27-18)20(24)16-7-8-16/h2-6,10,12,16,20H,7-9,11,13-14H2,1H3/p+1/t20-/m0/s1
InChIKeyXHHOXWRSZQGLNB-FQEVSTJZSA-O
XLogP3.15
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzyl-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 with MolForge

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Related Compounds

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
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9322815
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-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
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-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 17482258
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-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 9323004
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 9002745
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
1-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9323079
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-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?
The IUPAC name of 5-benzyl-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 9323000) is 5-benzyl-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.
What is the SMILES notation for 5-benzyl-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?
The canonical SMILES for 5-benzyl-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 is Cn1c(Cc2ccccc2)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S.
What is the InChIKey of 5-benzyl-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?
The InChIKey is XHHOXWRSZQGLNB-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H24N4S2/c1-23-19(13-15-5-3-2-4-6-15)22-25(21(23)26)14-24-11-9-18-17(10-12-27-18)20(24)16-7-8-16/h2-6,10,12,16,20H,7-9,11,13-14H2,1H3/p+1/t20-/m0/s1.
What are the key properties of 5-benzyl-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?
5-benzyl-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 has a molecular weight of 397.59 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 is sourced from PubChem (CID 9323000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).