[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium

C17H24ClN4O2S2+ — CID 9242647

IUPAC[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCCn1c(-c2ccc(Cl)cc2)nn(C[NH+](CC)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C17H23ClN4O2S2/c1-3-20(15-9-10-26(23,24)11-15)12-22-17(25)21(4-2)16(19-22)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCKDICBFQJACVGW-OAHLLOKOSA-O
MW415.99 g/mol
LogP1.80
Rot. Bonds6

About [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium

[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium (PubChem CID 9242647) has the molecular formula C17H24ClN4O2S2+ and a molecular weight of 415.99 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
PubChem CID9242647
Molecular FormulaC17H24ClN4O2S2+
Molecular Weight415.99 g/mol
Exact Mass415.10
IUPAC Name[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCCn1c(-c2ccc(Cl)cc2)nn(C[NH+](CC)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C17H23ClN4O2S2/c1-3-20(15-9-10-26(23,24)11-15)12-22-17(25)21(4-2)16(19-22)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCKDICBFQJACVGW-OAHLLOKOSA-O
XLogP1.80
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.80
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 [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium?
The IUPAC name of [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium (CID 9242647) is [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium.
What is the SMILES notation for [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium?
The canonical SMILES for [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium is CCn1c(-c2ccc(Cl)cc2)nn(C[NH+](CC)[C@@H]2CCS(=O)(=O)C2)c1=S.
What is the InChIKey of [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium?
The InChIKey is CKDICBFQJACVGW-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H23ClN4O2S2/c1-3-20(15-9-10-26(23,24)11-15)12-22-17(25)21(4-2)16(19-22)13-5-7-14(18)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium?
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium has a molecular weight of 415.99 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium is sourced from PubChem (CID 9242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).