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

C24H31N5O2S — CID 42432713

IUPAC1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H31N5O2S/c1-3-30-21-11-9-19(10-12-21)15-28(2)17-23-26-27-24(29(23)16-22-8-6-14-31-22)32-18-20-7-4-5-13-25-20/h4-5,7,9-13,22H,3,6,8,14-18H2,1-2H3/t22-/m1/s1
InChIKeyRUGIWSAJGIRKSC-JOCHJYFZSA-N
MW453.61 g/mol
LogP4.18
Rot. Bonds11

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

1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42432713) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID42432713
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H31N5O2S/c1-3-30-21-11-9-19(10-12-21)15-28(2)17-23-26-27-24(29(23)16-22-8-6-14-31-22)32-18-20-7-4-5-13-25-20/h4-5,7,9-13,22H,3,6,8,14-18H2,1-2H3/t22-/m1/s1
InChIKeyRUGIWSAJGIRKSC-JOCHJYFZSA-N
XLogP4.18
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-(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-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45225576
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-(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
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-(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-(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
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-quinoxalin-6-ylmethanamine
CID 26337620
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
1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42248021

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 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) is 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is CCOc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is RUGIWSAJGIRKSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-3-30-21-11-9-19(10-12-21)15-28(2)17-23-26-27-24(29(23)16-22-8-6-14-31-22)32-18-20-7-4-5-13-25-20/h4-5,7,9-13,22H,3,6,8,14-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 453.61 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42432713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).