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

C15H11ClN4O2S — CID 2796934

IUPAC4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H11ClN4O2S/c1-9-5-6-13(20(21)22)12(7-9)14-17-18-15(23)19(14)11-4-2-3-10(16)8-11/h2-8H,1H3,(H,18,23)
InChIKeyRTVVFNAMEYPZDD-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.47
Rot. Bonds3

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

4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2796934) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2796934
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H11ClN4O2S/c1-9-5-6-13(20(21)22)12(7-9)14-17-18-15(23)19(14)11-4-2-3-10(16)8-11/h2-8H,1H3,(H,18,23)
InChIKeyRTVVFNAMEYPZDD-UHFFFAOYSA-N
XLogP4.47
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 2796934) is 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RTVVFNAMEYPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c1-9-5-6-13(20(21)22)12(7-9)14-17-18-15(23)19(14)11-4-2-3-10(16)8-11/h2-8H,1H3,(H,18,23).
What are the key properties of 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 346.80 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).