1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride

C16H17Cl2N3S — CID 54240089

IUPAC1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2ccccc2CSn2c[nH+]c[nH+]2)cc1
InChIInChI=1S/C16H15N3S.2ClH/c1-2-6-14(7-3-1)10-15-8-4-5-9-16(15)11-20-19-13-17-12-18-19;;/h1-9,12-13H,10-11H2;2*1H
InChIKeyIJUAAKCAVNKIRS-UHFFFAOYSA-N
MW354.31 g/mol
LogP-3.59
Rot. Bonds5

About 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride

1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride (PubChem CID 54240089) has the molecular formula C16H17Cl2N3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride.

Molecular Properties

Compound Name1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride
PubChem CID54240089
Molecular FormulaC16H17Cl2N3S
Molecular Weight354.31 g/mol
Exact Mass353.05
IUPAC Name1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2ccccc2CSn2c[nH+]c[nH+]2)cc1
InChIInChI=1S/C16H15N3S.2ClH/c1-2-6-14(7-3-1)10-15-8-4-5-9-16(15)11-20-19-13-17-12-18-19;;/h1-9,12-13H,10-11H2;2*1H
InChIKeyIJUAAKCAVNKIRS-UHFFFAOYSA-N
XLogP-3.59
TPSA33.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride?
The IUPAC name of 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride (CID 54240089) is 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride.
What is the SMILES notation for 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride?
The canonical SMILES for 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride is [Cl-].[Cl-].c1ccc(Cc2ccccc2CSn2c[nH+]c[nH+]2)cc1.
What is the InChIKey of 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride?
The InChIKey is IJUAAKCAVNKIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S.2ClH/c1-2-6-14(7-3-1)10-15-8-4-5-9-16(15)11-20-19-13-17-12-18-19;;/h1-9,12-13H,10-11H2;2*1H.
What are the key properties of 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride?
1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride has a molecular weight of 354.31 g/mol, XLogP of -3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylphenyl)methylsulfanyl]-1,2,4-triazole-2,4-diium dichloride is sourced from PubChem (CID 54240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).