N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide

C19H20N4O3S — CID 4791838

IUPACN-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc(C)n2Cc2ccccc2)o1
InChIInChI=1S/C19H20N4O3S/c1-13-21-22-19(23(13)11-15-6-4-3-5-7-15)27-12-17(25)18-9-8-16(26-18)10-20-14(2)24/h3-9H,10-12H2,1-2H3,(H,20,24)
InChIKeyKAQRZNXGDFXKJA-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.84
Rot. Bonds8

About N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide

N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide (PubChem CID 4791838) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
PubChem CID4791838
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc(C)n2Cc2ccccc2)o1
InChIInChI=1S/C19H20N4O3S/c1-13-21-22-19(23(13)11-15-6-4-3-5-7-15)27-12-17(25)18-9-8-16(26-18)10-20-14(2)24/h3-9H,10-12H2,1-2H3,(H,20,24)
InChIKeyKAQRZNXGDFXKJA-UHFFFAOYSA-N
XLogP2.84
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide (CID 4791838) is N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2nnc(C)n2Cc2ccccc2)o1.
What is the InChIKey of N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
The InChIKey is KAQRZNXGDFXKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-21-22-19(23(13)11-15-6-4-3-5-7-15)27-12-17(25)18-9-8-16(26-18)10-20-14(2)24/h3-9H,10-12H2,1-2H3,(H,20,24).
What are the key properties of N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 4791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).