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

C19H28N4O2S — CID 42248021

IUPAC1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1ccccc1CN(C)Cc1nnc(SC)n1C[C@H]1CCCO1
InChIInChI=1S/C19H28N4O2S/c1-4-24-17-10-6-5-8-15(17)12-22(2)14-18-20-21-19(26-3)23(18)13-16-9-7-11-25-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3/t16-/m1/s1
InChIKeyXAMOOKVNPRFWFO-MRXNPFEDSA-N
MW376.53 g/mol
LogP3.21
Rot. Bonds9

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

1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42248021) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID42248021
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1ccccc1CN(C)Cc1nnc(SC)n1C[C@H]1CCCO1
InChIInChI=1S/C19H28N4O2S/c1-4-24-17-10-6-5-8-15(17)12-22(2)14-18-20-21-19(26-3)23(18)13-16-9-7-11-25-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3/t16-/m1/s1
InChIKeyXAMOOKVNPRFWFO-MRXNPFEDSA-N
XLogP3.21
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-ethoxyphenyl)-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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Related Compounds

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
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
CID 45213346
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 45197867
1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25293661
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
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-[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
2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 118755338
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (CID 42248021) is 1-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is CCOc1ccccc1CN(C)Cc1nnc(SC)n1C[C@H]1CCCO1.
What is the InChIKey of 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is XAMOOKVNPRFWFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-4-24-17-10-6-5-8-15(17)12-22(2)14-18-20-21-19(26-3)23(18)13-16-9-7-11-25-16/h5-6,8,10,16H,4,7,9,11-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 376.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).