4-benzylsulfanyl-2H-triazole

C9H9N3S — CID 12894696

IUPAC4-benzylsulfanyl-2H-triazole
SMILESc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3S/c1-2-4-8(5-3-1)7-13-9-6-10-12-11-9/h1-6H,7H2,(H,10,11,12)
InChIKeyAACACTZERFCGJT-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.10
Rot. Bonds3

About 4-benzylsulfanyl-2H-triazole

4-benzylsulfanyl-2H-triazole (PubChem CID 12894696) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-benzylsulfanyl-2H-triazole.

Molecular Properties

Compound Name4-benzylsulfanyl-2H-triazole
PubChem CID12894696
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name4-benzylsulfanyl-2H-triazole
SMILESc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H9N3S/c1-2-4-8(5-3-1)7-13-9-6-10-12-11-9/h1-6H,7H2,(H,10,11,12)
InChIKeyAACACTZERFCGJT-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-((2-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653402
5-((3-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653403
5-((4-(trifluoromethyl)phen-yl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653463
4-benzylsulfonyl-2H-triazole
CID 12894700
5-(o-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 54277032
5-(p-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 57226453
5-((2,4-dimethylphenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653462
5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
CID 67643243
4-benzylsulfinyl-2H-triazole
CID 44267304
4-[(4-Methylphenyl)sulfonyl]-2h-1,2,3-triazole
CID 275838
1-H-5-Thiobenzyl-1,2,3-triazole
CID 10012465
4-[(2,3,4,5,6-pentafluorobenzyl)sulfanyl]-2H-1,2,3-triazole
CID 11837139

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2H-triazole?
The IUPAC name of 4-benzylsulfanyl-2H-triazole (CID 12894696) is 4-benzylsulfanyl-2H-triazole.
What is the SMILES notation for 4-benzylsulfanyl-2H-triazole?
The canonical SMILES for 4-benzylsulfanyl-2H-triazole is c1ccc(CSc2cn[nH]n2)cc1.
What is the InChIKey of 4-benzylsulfanyl-2H-triazole?
The InChIKey is AACACTZERFCGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)7-13-9-6-10-12-11-9/h1-6H,7H2,(H,10,11,12).
What are the key properties of 4-benzylsulfanyl-2H-triazole?
4-benzylsulfanyl-2H-triazole has a molecular weight of 191.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2H-triazole is sourced from PubChem (CID 12894696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).