N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C21H24N4OS — CID 2528652

IUPACN-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-16(2)24(14-18-10-6-4-7-11-18)20(26)15-27-21-23-22-17(3)25(21)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3
InChIKeyTYSPQBRZRFBRFI-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.11
Rot. Bonds7

About N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2528652) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID2528652
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1
InChIInChI=1S/C21H24N4OS/c1-16(2)24(14-18-10-6-4-7-11-18)20(26)15-27-21-23-22-17(3)25(21)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3
InChIKeyTYSPQBRZRFBRFI-UHFFFAOYSA-N
XLogP4.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 2528652) is N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is Cc1nnc(SCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccccc1.
What is the InChIKey of N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is TYSPQBRZRFBRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16(2)24(14-18-10-6-4-7-11-18)20(26)15-27-21-23-22-17(3)25(21)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3.
What are the key properties of N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 380.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2528652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).