(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine

C20H24N4O2S — CID 126467527

IUPAC(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
SMILESCN(C/C=C/c1ccco1)Cc1nnc(SCCOc2ccccc2)n1C
InChIInChI=1S/C20H24N4O2S/c1-23(12-6-10-18-11-7-13-25-18)16-19-21-22-20(24(19)2)27-15-14-26-17-8-4-3-5-9-17/h3-11,13H,12,14-16H2,1-2H3/b10-6+
InChIKeyLJZBHWOOKTVYPX-UXBLZVDNSA-N
MW384.51 g/mol
LogP3.72
Rot. Bonds10

About (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine

(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine (PubChem CID 126467527) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
PubChem CID126467527
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
SMILESCN(C/C=C/c1ccco1)Cc1nnc(SCCOc2ccccc2)n1C
InChIInChI=1S/C20H24N4O2S/c1-23(12-6-10-18-11-7-13-25-18)16-19-21-22-20(24(19)2)27-15-14-26-17-8-4-3-5-9-17/h3-11,13H,12,14-16H2,1-2H3/b10-6+
InChIKeyLJZBHWOOKTVYPX-UXBLZVDNSA-N
XLogP3.72
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
(E)-3-(furan-2-yl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
CID 42320299
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161499

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine (CID 126467527) is (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine is CN(C/C=C/c1ccco1)Cc1nnc(SCCOc2ccccc2)n1C.
What is the InChIKey of (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The InChIKey is LJZBHWOOKTVYPX-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-23(12-6-10-18-11-7-13-25-18)16-19-21-22-20(24(19)2)27-15-14-26-17-8-4-3-5-9-17/h3-11,13H,12,14-16H2,1-2H3/b10-6+.
What are the key properties of (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine has a molecular weight of 384.51 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 126467527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).