2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

C16H11Cl2N5OS — CID 57329094

IUPAC2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(CSc1nncnc1-c1ccccc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C16H11Cl2N5OS/c17-11-5-2-1-4-10(11)14-16(23-21-9-20-14)25-8-13(24)22-12-6-3-7-19-15(12)18/h1-7,9H,8H2,(H,22,24)
InChIKeyLSYXGVMLPKORQN-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.97
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 57329094) has the molecular formula C16H11Cl2N5OS and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID57329094
Molecular FormulaC16H11Cl2N5OS
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(CSc1nncnc1-c1ccccc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C16H11Cl2N5OS/c17-11-5-2-1-4-10(11)14-16(23-21-9-20-14)25-8-13(24)22-12-6-3-7-19-15(12)18/h1-7,9H,8H2,(H,22,24)
InChIKeyLSYXGVMLPKORQN-UHFFFAOYSA-N
XLogP3.97
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 57329094) is 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is O=C(CSc1nncnc1-c1ccccc1Cl)Nc1cccnc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is LSYXGVMLPKORQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS/c17-11-5-2-1-4-10(11)14-16(23-21-9-20-14)25-8-13(24)22-12-6-3-7-19-15(12)18/h1-7,9H,8H2,(H,22,24).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 392.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 57329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).