1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole

C14H15Cl2N3S2 — CID 88697866

IUPAC1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
SMILESCCC1CSC(Cn2cncn2)(c2ccc(Cl)cc2Cl)S1
InChIInChI=1S/C14H15Cl2N3S2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyQGKGIEYILBUZEI-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.70
Rot. Bonds4

About 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 88697866) has the molecular formula C14H15Cl2N3S2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
PubChem CID88697866
Molecular FormulaC14H15Cl2N3S2
Molecular Weight360.34 g/mol
Exact Mass359.01
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
SMILESCCC1CSC(Cn2cncn2)(c2ccc(Cl)cc2Cl)S1
InChIInChI=1S/C14H15Cl2N3S2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChIKeyQGKGIEYILBUZEI-UHFFFAOYSA-N
XLogP4.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole
CID 88697835
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
(4S,5R)-4-(2,4-dichlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
CID 3007657
1-[2-[2-(2,4-dichlorophenyl)-5-ethyl-1,3-dithian-2-yl]ethyl]imidazole
CID 20518434
2-[(2,4-dichlorophenyl)methyl]-5-ethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556808
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole (CID 88697866) is 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole is CCC1CSC(Cn2cncn2)(c2ccc(Cl)cc2Cl)S1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is QGKGIEYILBUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 360.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dithiolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 88697866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).