4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C20H25N4S+ — CID 9236082

IUPAC4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CC=C(c3ccccc3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C20H24N4S/c25-20-23(21-19(17-6-7-17)24(20)18-8-9-18)14-22-12-10-16(11-13-22)15-4-2-1-3-5-15/h1-5,10,17-18H,6-9,11-14H2/p+1
InChIKeyRHDICCISCCKNBU-UHFFFAOYSA-O
MW353.51 g/mol
LogP2.96
Rot. Bonds5

About 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9236082) has the molecular formula C20H25N4S+ and a molecular weight of 353.51 g/mol. Its IUPAC name is 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9236082
Molecular FormulaC20H25N4S+
Molecular Weight353.51 g/mol
Exact Mass353.18
IUPAC Name4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CC=C(c3ccccc3)CC2)nc(C2CC2)n1C1CC1
InChIInChI=1S/C20H24N4S/c25-20-23(21-19(17-6-7-17)24(20)18-8-9-18)14-22-12-10-16(11-13-22)15-4-2-1-3-5-15/h1-5,10,17-18H,6-9,11-14H2/p+1
InChIKeyRHDICCISCCKNBU-UHFFFAOYSA-O
XLogP2.96
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9236082) is 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CC=C(c3ccccc3)CC2)nc(C2CC2)n1C1CC1.
What is the InChIKey of 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is RHDICCISCCKNBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4S/c25-20-23(21-19(17-6-7-17)24(20)18-8-9-18)14-22-12-10-16(11-13-22)15-4-2-1-3-5-15/h1-5,10,17-18H,6-9,11-14H2/p+1.
What are the key properties of 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 353.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9236082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).