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

C23H30N4O3S — CID 26349940

IUPAC2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
SMILESCOc1cccc(-n2c(CN(C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1
InChIInChI=1S/C23H30N4O3S/c1-16(2)15-31-23-25-24-22(27(23)18-7-6-8-19(12-18)29-4)14-26(3)13-17-9-10-20(28)21(11-17)30-5/h6-12,16,28H,13-15H2,1-5H3
InChIKeyLQCDFUFNZGTWBB-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.37
Rot. Bonds10

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

2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol (PubChem CID 26349940) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
PubChem CID26349940
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
SMILESCOc1cccc(-n2c(CN(C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1
InChIInChI=1S/C23H30N4O3S/c1-16(2)15-31-23-25-24-22(27(23)18-7-6-8-19(12-18)29-4)14-26(3)13-17-9-10-20(28)21(11-17)30-5/h6-12,16,28H,13-15H2,1-5H3
InChIKeyLQCDFUFNZGTWBB-UHFFFAOYSA-N
XLogP4.37
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-4-[[[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-ethoxy-6-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42484740
N-[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 26278622
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
(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-[[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 26352245
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 42441215
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
4-[[[1-(cyclopropylmethyl)triazol-4-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 166235389
2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
CID 142257529
2-ethoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenol
CID 82976727

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol (CID 26349940) is 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol is COc1cccc(-n2c(CN(C)Cc3ccc(O)c(OC)c3)nnc2SCC(C)C)c1.
What is the InChIKey of 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
The InChIKey is LQCDFUFNZGTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16(2)15-31-23-25-24-22(27(23)18-7-6-8-19(12-18)29-4)14-26(3)13-17-9-10-20(28)21(11-17)30-5/h6-12,16,28H,13-15H2,1-5H3.
What are the key properties of 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol?
2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol has a molecular weight of 442.59 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 26349940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).