N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H12ClN5OS — CID 9458717

IUPACN-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C15H12ClN5OS/c16-14-12(7-4-8-17-14)20-13(22)9-23-15-18-10-19-21(15)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,22)
InChIKeyPBTAZUUFBMQIDG-UHFFFAOYSA-N
MW345.82 g/mol
LogP3.05
Rot. Bonds5

About N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9458717) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9458717
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C15H12ClN5OS/c16-14-12(7-4-8-17-14)20-13(22)9-23-15-18-10-19-21(15)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,22)
InChIKeyPBTAZUUFBMQIDG-UHFFFAOYSA-N
XLogP3.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.05
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 N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9458717) is N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1ncnn1-c1ccccc1)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PBTAZUUFBMQIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c16-14-12(7-4-8-17-14)20-13(22)9-23-15-18-10-19-21(15)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,22).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 345.82 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(2-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9458717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).