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

C8H6ClN3S — CID 5015976

IUPAC4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyBUJPRPNYDPDHJB-UHFFFAOYSA-N
MW211.68 g/mol
LogP2.58
Rot. Bonds1

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

4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5015976) has the molecular formula C8H6ClN3S and a molecular weight of 211.68 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5015976
Molecular FormulaC8H6ClN3S
Molecular Weight211.68 g/mol
Exact Mass211.00
IUPAC Name4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyBUJPRPNYDPDHJB-UHFFFAOYSA-N
XLogP2.58
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 5015976) is 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BUJPRPNYDPDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,(H,11,13).
What are the key properties of 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.68 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5015976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).