ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate

C23H31N4O2S+ — CID 9236212

IUPACethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C[NH+]2CC=C(c3ccccc3)CC2)c(=S)n1C1CCCC1
InChIInChI=1S/C23H30N4O2S/c1-2-29-22(28)16-21-24-26(23(30)27(21)20-10-6-7-11-20)17-25-14-12-19(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,12,20H,2,6-7,10-11,13-17H2,1H3/p+1
InChIKeyHVBPUFZXBZWCPP-UHFFFAOYSA-O
MW427.59 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate (PubChem CID 9236212) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
PubChem CID9236212
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Nameethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C[NH+]2CC=C(c3ccccc3)CC2)c(=S)n1C1CCCC1
InChIInChI=1S/C23H30N4O2S/c1-2-29-22(28)16-21-24-26(23(30)27(21)20-10-6-7-11-20)17-25-14-12-19(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,12,20H,2,6-7,10-11,13-17H2,1H3/p+1
InChIKeyHVBPUFZXBZWCPP-UHFFFAOYSA-O
XLogP2.96
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate (CID 9236212) is ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nn(C[NH+]2CC=C(c3ccccc3)CC2)c(=S)n1C1CCCC1.
What is the InChIKey of ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
The InChIKey is HVBPUFZXBZWCPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-2-29-22(28)16-21-24-26(23(30)27(21)20-10-6-7-11-20)17-25-14-12-19(13-15-25)18-8-4-3-5-9-18/h3-5,8-9,12,20H,2,6-7,10-11,13-17H2,1H3/p+1.
What are the key properties of ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate has a molecular weight of 427.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclopentyl-1-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9236212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).