N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H21N5O2S — CID 8971129

IUPACN-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C18H21N5O2S/c1-11(24)19-13-3-2-4-14(9-13)20-16(25)10-26-18-22-21-17(12-5-6-12)23(18)15-7-8-15/h2-4,9,12,15H,5-8,10H2,1H3,(H,19,24)(H,20,25)
InChIKeyXLSMWXIOOCITKZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.18
Rot. Bonds7

About N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8971129) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8971129
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C18H21N5O2S/c1-11(24)19-13-3-2-4-14(9-13)20-16(25)10-26-18-22-21-17(12-5-6-12)23(18)15-7-8-15/h2-4,9,12,15H,5-8,10H2,1H3,(H,19,24)(H,20,25)
InChIKeyXLSMWXIOOCITKZ-UHFFFAOYSA-N
XLogP3.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8971129) is N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XLSMWXIOOCITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11(24)19-13-3-2-4-14(9-13)20-16(25)10-26-18-22-21-17(12-5-6-12)23(18)15-7-8-15/h2-4,9,12,15H,5-8,10H2,1H3,(H,19,24)(H,20,25).
What are the key properties of N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8971129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).