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

C13H14ClN3O2S — CID 143443854

IUPAC3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1(c2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C13H14ClN3O2S/c1-17-9-15-16-12(17)20-8-13(18-6-7-19-13)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3
InChIKeyYDNCBPDQUYPLQN-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.46
Rot. Bonds4

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

3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 143443854) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID143443854
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1(c2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C13H14ClN3O2S/c1-17-9-15-16-12(17)20-8-13(18-6-7-19-13)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3
InChIKeyYDNCBPDQUYPLQN-UHFFFAOYSA-N
XLogP2.46
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole (CID 143443854) is 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCC1(c2ccc(Cl)cc2)OCCO1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YDNCBPDQUYPLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-17-9-15-16-12(17)20-8-13(18-6-7-19-13)10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 311.79 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 143443854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).