2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol

C24H32N4O3S — CID 42484740

IUPAC2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
SMILESCCOc1cccc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O
InChIInChI=1S/C24H32N4O3S/c1-6-31-21-12-7-9-18(23(21)29)14-27(4)15-22-25-26-24(32-16-17(2)3)28(22)19-10-8-11-20(13-19)30-5/h7-13,17,29H,6,14-16H2,1-5H3
InChIKeyFJRIIYKNGSHMSS-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.76
Rot. Bonds11

About 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol

2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol (PubChem CID 42484740) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
PubChem CID42484740
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
SMILESCCOc1cccc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O
InChIInChI=1S/C24H32N4O3S/c1-6-31-21-12-7-9-18(23(21)29)14-27(4)15-22-25-26-24(32-16-17(2)3)28(22)19-10-8-11-20(13-19)30-5/h7-13,17,29H,6,14-16H2,1-5H3
InChIKeyFJRIIYKNGSHMSS-UHFFFAOYSA-N
XLogP4.76
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol with MolForge

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Related Compounds

2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 26349940
N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26278622
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1432488
N-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
2-ethoxy-6-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenol
CID 82982222
2-ethoxy-6-[[3-methoxypropyl(methyl)amino]methyl]phenol
CID 82980151
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(2-prop-2-enoxyphenyl)methanamine
CID 118754728
2-ethoxy-6-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976872

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol (CID 42484740) is 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol is CCOc1cccc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O.
What is the InChIKey of 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The InChIKey is FJRIIYKNGSHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-6-31-21-12-7-9-18(23(21)29)14-27(4)15-22-25-26-24(32-16-17(2)3)28(22)19-10-8-11-20(13-19)30-5/h7-13,17,29H,6,14-16H2,1-5H3.
What are the key properties of 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol has a molecular weight of 456.61 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 42484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).