N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C19H21N5O3S — CID 6495324

IUPACN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C19H21N5O3S/c1-12-6-7-13(2)14(9-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-8-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyIXZOMOKSBDUHPX-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.69
Rot. Bonds7

About N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495324) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID6495324
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C19H21N5O3S/c1-12-6-7-13(2)14(9-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-8-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyIXZOMOKSBDUHPX-UHFFFAOYSA-N
XLogP2.69
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
N-(2,5-dimethylphenyl)-2-((1-(furan-2-ylmethyl)-1H-imidazol-2-yl)thio)acetamide
CID 24891909
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
2-{[4-allyl-5-(2-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 1094854
2-(5-Benzyl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopentyl-acetamide
CID 646976
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 647651
2-[[5-[(2,4-Dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 648696

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495324) is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1.
What is the InChIKey of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is IXZOMOKSBDUHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-6-7-13(2)14(9-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-8-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25).
What are the key properties of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).