3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole

C16H14ClN3OS — CID 126391573

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
SMILESClc1ccccc1CSc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C16H14ClN3OS/c17-14-9-5-4-6-12(14)11-22-16-18-15(19-20-16)10-21-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,18,19,20)
InChIKeyYSPURCNDKONKPU-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.33
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole (PubChem CID 126391573) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
PubChem CID126391573
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
SMILESClc1ccccc1CSc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C16H14ClN3OS/c17-14-9-5-4-6-12(14)11-22-16-18-15(19-20-16)10-21-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,18,19,20)
InChIKeyYSPURCNDKONKPU-UHFFFAOYSA-N
XLogP4.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole (CID 126391573) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole is Clc1ccccc1CSc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole?
The InChIKey is YSPURCNDKONKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-14-9-5-4-6-12(14)11-22-16-18-15(19-20-16)10-21-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole has a molecular weight of 331.83 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 126391573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).