1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

C24H31N5O3S — CID 45225576

IUPAC1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCOc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccn3)n2CC2CCCO2)c1
InChIInChI=1S/C24H31N5O3S/c1-28(14-18-13-20(30-2)9-10-22(18)31-3)16-23-26-27-24(29(23)15-21-8-6-12-32-21)33-17-19-7-4-5-11-25-19/h4-5,7,9-11,13,21H,6,8,12,14-17H2,1-3H3
InChIKeyJKSWHHAFHDUCLU-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.79
Rot. Bonds11

About 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 45225576) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID45225576
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCOc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccn3)n2CC2CCCO2)c1
InChIInChI=1S/C24H31N5O3S/c1-28(14-18-13-20(30-2)9-10-22(18)31-3)16-23-26-27-24(29(23)15-21-8-6-12-32-21)33-17-19-7-4-5-11-25-19/h4-5,7,9-11,13,21H,6,8,12,14-17H2,1-3H3
InChIKeyJKSWHHAFHDUCLU-UHFFFAOYSA-N
XLogP3.79
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine with MolForge

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 26356923
4-methoxy-2-[[methyl-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 42278083
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 26344204
1-(2,3-dimethoxyphenyl)-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 25465077
1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42432713
N-methyl-1-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45214684
1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42432855
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
1-(1H-indol-2-yl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45224690
1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42501890
1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25296096
1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45208451

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 45225576) is 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccn3)n2CC2CCCO2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is JKSWHHAFHDUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-28(14-18-13-20(30-2)9-10-22(18)31-3)16-23-26-27-24(29(23)15-21-8-6-12-32-21)33-17-19-7-4-5-11-25-19/h4-5,7,9-11,13,21H,6,8,12,14-17H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 469.61 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 45225576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).