4-phenylsulfanyl-2H-triazole

C8H7N3S — CID 10012465

IUPAC4-phenylsulfanyl-2H-triazole
SMILESc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C8H7N3S/c1-2-4-7(5-3-1)12-8-6-9-11-10-8/h1-6H,(H,9,10,11)
InChIKeyUSWWPAKLTNIJFL-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.96
Rot. Bonds2

About 4-phenylsulfanyl-2H-triazole

4-phenylsulfanyl-2H-triazole (PubChem CID 10012465) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 4-phenylsulfanyl-2H-triazole.

Molecular Properties

Compound Name4-phenylsulfanyl-2H-triazole
PubChem CID10012465
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name4-phenylsulfanyl-2H-triazole
SMILESc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C8H7N3S/c1-2-4-7(5-3-1)12-8-6-9-11-10-8/h1-6H,(H,9,10,11)
InChIKeyUSWWPAKLTNIJFL-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-2H-triazole?
The IUPAC name of 4-phenylsulfanyl-2H-triazole (CID 10012465) is 4-phenylsulfanyl-2H-triazole.
What is the SMILES notation for 4-phenylsulfanyl-2H-triazole?
The canonical SMILES for 4-phenylsulfanyl-2H-triazole is c1ccc(Sc2cn[nH]n2)cc1.
What is the InChIKey of 4-phenylsulfanyl-2H-triazole?
The InChIKey is USWWPAKLTNIJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c1-2-4-7(5-3-1)12-8-6-9-11-10-8/h1-6H,(H,9,10,11).
What are the key properties of 4-phenylsulfanyl-2H-triazole?
4-phenylsulfanyl-2H-triazole has a molecular weight of 177.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-2H-triazole is sourced from PubChem (CID 10012465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).