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

C21H24FN4S2+ — CID 9320668

IUPAC4-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
SMILESCC[C@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C21H23FN4S2/c1-2-18-16-10-12-28-19(16)9-11-24(18)13-25-21(27)26(14-7-8-14)20(23-25)15-5-3-4-6-17(15)22/h3-6,10,12,14,18H,2,7-9,11,13H2,1H3/p+1/t18-/m0/s1
InChIKeyOXRHYSJPWRIQRL-SFHVURJKSA-O
MW415.58 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 9320668) has the molecular formula C21H24FN4S2+ and a molecular weight of 415.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID9320668
Molecular FormulaC21H24FN4S2+
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name4-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
SMILESCC[C@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2F)n(C2CC2)c1=S
InChIInChI=1S/C21H23FN4S2/c1-2-18-16-10-12-28-19(16)9-11-24(18)13-25-21(27)26(14-7-8-14)20(23-25)15-5-3-4-6-17(15)22/h3-6,10,12,14,18H,2,7-9,11,13H2,1H3/p+1/t18-/m0/s1
InChIKeyOXRHYSJPWRIQRL-SFHVURJKSA-O
XLogP4.17
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1c2ccsc2CC[NH+]1Cn1nc(-c2ccccc2F)n(C2CC2)c1=S.
What is the InChIKey of 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?
The InChIKey is OXRHYSJPWRIQRL-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23FN4S2/c1-2-18-16-10-12-28-19(16)9-11-24(18)13-25-21(27)26(14-7-8-14)20(23-25)15-5-3-4-6-17(15)22/h3-6,10,12,14,18H,2,7-9,11,13H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9320668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).