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

C19H22ClN4S2+ — CID 9320854

IUPAC5-(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
SMILESCC[C@@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C19H21ClN4S2/c1-3-16-14-9-11-26-17(14)8-10-23(16)12-24-19(25)22(2)18(21-24)13-6-4-5-7-15(13)20/h4-7,9,11,16H,3,8,10,12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYSJOBXMYIXZWCJ-MRXNPFEDSA-O
MW406.00 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 9320854) has the molecular formula C19H22ClN4S2+ and a molecular weight of 406.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID9320854
Molecular FormulaC19H22ClN4S2+
Molecular Weight406.00 g/mol
Exact Mass405.10
IUPAC Name5-(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
SMILESCC[C@@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C19H21ClN4S2/c1-3-16-14-9-11-26-17(14)8-10-23(16)12-24-19(25)22(2)18(21-24)13-6-4-5-7-15(13)20/h4-7,9,11,16H,3,8,10,12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyYSJOBXMYIXZWCJ-MRXNPFEDSA-O
XLogP3.88
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2Cl)n(C)c1=S.
What is the InChIKey of 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?
The InChIKey is YSJOBXMYIXZWCJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21ClN4S2/c1-3-16-14-9-11-26-17(14)8-10-23(16)12-24-19(25)22(2)18(21-24)13-6-4-5-7-15(13)20/h4-7,9,11,16H,3,8,10,12H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.00 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9320854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).