1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

C20H30N4O3S — CID 42345654

IUPAC1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2nnc(SC)n2C[C@H]2CCCO2)ccc1OC
InChIInChI=1S/C20H30N4O3S/c1-5-26-18-11-15(8-9-17(18)25-3)12-23(2)14-19-21-22-20(28-4)24(19)13-16-7-6-10-27-16/h8-9,11,16H,5-7,10,12-14H2,1-4H3/t16-/m1/s1
InChIKeyWCVNUYQHQXLRCL-MRXNPFEDSA-N
MW406.55 g/mol
LogP3.22
Rot. Bonds10

About 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42345654) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID42345654
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2nnc(SC)n2C[C@H]2CCCO2)ccc1OC
InChIInChI=1S/C20H30N4O3S/c1-5-26-18-11-15(8-9-17(18)25-3)12-23(2)14-19-21-22-20(28-4)24(19)13-16-7-6-10-27-16/h8-9,11,16H,5-7,10,12-14H2,1-4H3/t16-/m1/s1
InChIKeyWCVNUYQHQXLRCL-MRXNPFEDSA-N
XLogP3.22
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42248021
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 45197867
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
N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42499853
1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26329198
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26404397
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
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-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45208451
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
CID 45213346
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
1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26351945

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (CID 42345654) is 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is CCOc1cc(CN(C)Cc2nnc(SC)n2C[C@H]2CCCO2)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is WCVNUYQHQXLRCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-5-26-18-11-15(8-9-17(18)25-3)12-23(2)14-19-21-22-20(28-4)24(19)13-16-7-6-10-27-16/h8-9,11,16H,5-7,10,12-14H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 406.55 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42345654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).