4-(4-chlorophenyl)sulfanyl-2H-triazole

C8H6ClN3S — CID 155653507

IUPAC4-(4-chlorophenyl)sulfanyl-2H-triazole
SMILESClc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)13-8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyRGIJNMPSUADKFJ-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.61
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanyl-2H-triazole

4-(4-chlorophenyl)sulfanyl-2H-triazole (PubChem CID 155653507) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2H-triazole
PubChem CID155653507
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name4-(4-chlorophenyl)sulfanyl-2H-triazole
SMILESClc1ccc(Sc2cn[nH]n2)cc1
InChIInChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)13-8-5-10-12-11-8/h1-5H,(H,10,11,12)
InChIKeyRGIJNMPSUADKFJ-UHFFFAOYSA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2H-triazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2H-triazole (CID 155653507) is 4-(4-chlorophenyl)sulfanyl-2H-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2H-triazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2H-triazole is Clc1ccc(Sc2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2H-triazole?
The InChIKey is RGIJNMPSUADKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-1-3-7(4-2-6)13-8-5-10-12-11-8/h1-5H,(H,10,11,12).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2H-triazole?
4-(4-chlorophenyl)sulfanyl-2H-triazole has a molecular weight of 211.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2H-triazole is sourced from PubChem (CID 155653507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).