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

C15H10Cl3N5OS — CID 56641238

IUPACN-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C15H10Cl3N5OS/c16-9-3-4-12(10(17)6-9)23-15(20-8-21-23)25-7-13(24)22-11-2-1-5-19-14(11)18/h1-6,8H,7H2,(H,22,24)
InChIKeyQIZJPRGYKCZMTB-UHFFFAOYSA-N
MW414.71 g/mol
LogP4.35
Rot. Bonds5

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

N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56641238) has the molecular formula C15H10Cl3N5OS and a molecular weight of 414.71 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56641238
Molecular FormulaC15H10Cl3N5OS
Molecular Weight414.71 g/mol
Exact Mass412.97
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1cccnc1Cl
InChIInChI=1S/C15H10Cl3N5OS/c16-9-3-4-12(10(17)6-9)23-15(20-8-21-23)25-7-13(24)22-11-2-1-5-19-14(11)18/h1-6,8H,7H2,(H,22,24)
InChIKeyQIZJPRGYKCZMTB-UHFFFAOYSA-N
XLogP4.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 54.35
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-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56641238) is N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QIZJPRGYKCZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N5OS/c16-9-3-4-12(10(17)6-9)23-15(20-8-21-23)25-7-13(24)22-11-2-1-5-19-14(11)18/h1-6,8H,7H2,(H,22,24).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.71 g/mol, XLogP of 4.35, 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-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56641238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).