N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

C23H21N5OS — CID 6416497

IUPACN-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CCCC1
InChIInChI=1S/C23H21N5OS/c24-16-23(13-7-8-14-23)26-19(29)15-30-22-25-20(17-9-3-1-4-10-17)21(27-28-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-15H2,(H,26,29)
InChIKeyBVSFXWISOOZMOX-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.25
Rot. Bonds6

About N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 6416497) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID6416497
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC NameN-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CCCC1
InChIInChI=1S/C23H21N5OS/c24-16-23(13-7-8-14-23)26-19(29)15-30-22-25-20(17-9-3-1-4-10-17)21(27-28-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-15H2,(H,26,29)
InChIKeyBVSFXWISOOZMOX-UHFFFAOYSA-N
XLogP4.25
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
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N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 6416497) is N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is N#CC1(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is BVSFXWISOOZMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c24-16-23(13-7-8-14-23)26-19(29)15-30-22-25-20(17-9-3-1-4-10-17)21(27-28-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-15H2,(H,26,29).
What are the key properties of N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6416497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).