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

C15H21N4S2+ — CID 9321252

IUPAC5-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
SMILESC[C@@H]1c2ccsc2CC[NH+]1Cn1nc(C2CC2)n(C)c1=S
InChIInChI=1S/C15H20N4S2/c1-10-12-6-8-21-13(12)5-7-18(10)9-19-15(20)17(2)14(16-19)11-3-4-11/h6,8,10-11H,3-5,7,9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyFZPWIIDZWGRYQB-SNVBAGLBSA-O
MW321.50 g/mol
LogP2.05
Rot. Bonds3

About 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

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 (PubChem CID 9321252) has the molecular formula C15H21N4S2+ and a molecular weight of 321.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID9321252
Molecular FormulaC15H21N4S2+
Molecular Weight321.50 g/mol
Exact Mass321.12
IUPAC Name5-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
SMILESC[C@@H]1c2ccsc2CC[NH+]1Cn1nc(C2CC2)n(C)c1=S
InChIInChI=1S/C15H20N4S2/c1-10-12-6-8-21-13(12)5-7-18(10)9-19-15(20)17(2)14(16-19)11-3-4-11/h6,8,10-11H,3-5,7,9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyFZPWIIDZWGRYQB-SNVBAGLBSA-O
XLogP2.05
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 52.05
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2ccsc2CC[NH+]1Cn1nc(C2CC2)n(C)c1=S.
What is the InChIKey of 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?
The InChIKey is FZPWIIDZWGRYQB-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H20N4S2/c1-10-12-6-8-21-13(12)5-7-18(10)9-19-15(20)17(2)14(16-19)11-3-4-11/h6,8,10-11H,3-5,7,9H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 321.50 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9321252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).