2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C19H21N5O4S — CID 31027284

IUPAC2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)c1
InChIInChI=1S/C19H21N5O4S/c1-13-4-2-5-14(10-13)27-9-7-21-17(26)12-29-19-23-22-18(15-6-3-8-28-15)24(19)11-16(20)25/h2-6,8,10H,7,9,11-12H2,1H3,(H2,20,25)(H,21,26)
InChIKeyBDLRLPMAKOUISF-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.62
Rot. Bonds10

About 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 31027284) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID31027284
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)c1
InChIInChI=1S/C19H21N5O4S/c1-13-4-2-5-14(10-13)27-9-7-21-17(26)12-29-19-23-22-18(15-6-3-8-28-15)24(19)11-16(20)25/h2-6,8,10H,7,9,11-12H2,1H3,(H2,20,25)(H,21,26)
InChIKeyBDLRLPMAKOUISF-UHFFFAOYSA-N
XLogP1.62
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 29442777
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40772680
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
CID 8581544
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30964260
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
2-[3-(furan-2-yl)-5-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42935997
3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776936
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 9483010
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 55338497
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40728436

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 31027284) is 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is Cc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)c1.
What is the InChIKey of 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is BDLRLPMAKOUISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-13-4-2-5-14(10-13)27-9-7-21-17(26)12-29-19-23-22-18(15-6-3-8-28-15)24(19)11-16(20)25/h2-6,8,10H,7,9,11-12H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 31027284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).