3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole

C15H11ClN4O2S — CID 2303295

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H11ClN4O2S/c16-11-7-5-10(6-8-11)9-23-15-17-14(18-19-15)12-3-1-2-4-13(12)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyFSRRBJCFZWBSDJ-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.33
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 2303295) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
PubChem CID2303295
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H11ClN4O2S/c16-11-7-5-10(6-8-11)9-23-15-17-14(18-19-15)12-3-1-2-4-13(12)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyFSRRBJCFZWBSDJ-UHFFFAOYSA-N
XLogP4.33
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole (CID 2303295) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccccc1-c1nc(SCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is FSRRBJCFZWBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-11-7-5-10(6-8-11)9-23-15-17-14(18-19-15)12-3-1-2-4-13(12)20(21)22/h1-8H,9H2,(H,17,18,19).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 346.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 2303295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).