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

C23H21N5OS — CID 3142762

IUPACN-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5OS/c1-16-5-9-19(10-6-16)25-21(29)15-30-23-27-26-22(18-4-3-13-24-14-18)28(23)20-11-7-17(2)8-12-20/h3-14H,15H2,1-2H3,(H,25,29)
InChIKeyGAYNRIHCCFXASI-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.68
Rot. Bonds6

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

N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3142762) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3142762
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC NameN-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H21N5OS/c1-16-5-9-19(10-6-16)25-21(29)15-30-23-27-26-22(18-4-3-13-24-14-18)28(23)20-11-7-17(2)8-12-20/h3-14H,15H2,1-2H3,(H,25,29)
InChIKeyGAYNRIHCCFXASI-UHFFFAOYSA-N
XLogP4.68
TPSA72.70 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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3142762) is N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GAYNRIHCCFXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-16-5-9-19(10-6-16)25-21(29)15-30-23-27-26-22(18-4-3-13-24-14-18)28(23)20-11-7-17(2)8-12-20/h3-14H,15H2,1-2H3,(H,25,29).
What are the key properties of N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3142762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).