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

C20H22ClN4S2+ — CID 9322986

IUPAC5-(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
SMILESCn1c(-c2ccccc2Cl)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S
InChIInChI=1S/C20H21ClN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/p+1/t18-/m0/s1
InChIKeyRSDFBYDCCKGBJQ-SFHVURJKSA-O
MW418.01 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 9322986) has the molecular formula C20H22ClN4S2+ and a molecular weight of 418.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID9322986
Molecular FormulaC20H22ClN4S2+
Molecular Weight418.01 g/mol
Exact Mass417.10
IUPAC Name5-(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
SMILESCn1c(-c2ccccc2Cl)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S
InChIInChI=1S/C20H21ClN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/p+1/t18-/m0/s1
InChIKeyRSDFBYDCCKGBJQ-SFHVURJKSA-O
XLogP3.88
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2ccccc2Cl)nn(C[NH+]2CCc3sccc3[C@@H]2C2CC2)c1=S.
What is the InChIKey of 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?
The InChIKey is RSDFBYDCCKGBJQ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H21ClN4S2/c1-23-19(14-4-2-3-5-16(14)21)22-25(20(23)26)12-24-10-8-17-15(9-11-27-17)18(24)13-6-7-13/h2-5,9,11,13,18H,6-8,10,12H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.01 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-[[(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 9322986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).