5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole

C8H6ClN3S — CID 14879419

IUPAC5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole
SMILESClc1cccc(Sc2ncn[nH]2)c1
InChIInChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)13-8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKeyYPYOETIDDPPHID-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.61
Rot. Bonds2

About 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole

5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 14879419) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID14879419
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole
SMILESClc1cccc(Sc2ncn[nH]2)c1
InChIInChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)13-8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKeyYPYOETIDDPPHID-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 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole (CID 14879419) is 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole is Clc1cccc(Sc2ncn[nH]2)c1.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is YPYOETIDDPPHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)13-8-10-5-11-12-8/h1-5H,(H,10,11,12).
What are the key properties of 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole?
5-(3-chlorophenyl)sulfanyl-1H-1,2,4-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 5-(3-chlorophenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 14879419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).