4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole

C12H12ClN3O2S — CID 75484128

IUPAC4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole
SMILESClc1ccc(C2OCC(CSc3cn[nH]n3)O2)cc1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-1-8(2-4-9)12-17-6-10(18-12)7-19-11-5-14-16-15-11/h1-5,10,12H,6-7H2,(H,14,15,16)
InChIKeyRHZPGUCQZMCYDW-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.66
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole

4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole (PubChem CID 75484128) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole
PubChem CID75484128
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole
SMILESClc1ccc(C2OCC(CSc3cn[nH]n3)O2)cc1
InChIInChI=1S/C12H12ClN3O2S/c13-9-3-1-8(2-4-9)12-17-6-10(18-12)7-19-11-5-14-16-15-11/h1-5,10,12H,6-7H2,(H,14,15,16)
InChIKeyRHZPGUCQZMCYDW-UHFFFAOYSA-N
XLogP2.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole (CID 75484128) is 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole is Clc1ccc(C2OCC(CSc3cn[nH]n3)O2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole?
The InChIKey is RHZPGUCQZMCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-9-3-1-8(2-4-9)12-17-6-10(18-12)7-19-11-5-14-16-15-11/h1-5,10,12H,6-7H2,(H,14,15,16).
What are the key properties of 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole?
4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole has a molecular weight of 297.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 75484128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).