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

C25H32N4O2S — CID 45208451

IUPAC1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1
InChIInChI=1S/C25H32N4O2S/c1-19-8-4-5-10-21(19)18-32-25-27-26-24(29(25)16-23-12-7-13-31-23)17-28(2)15-20-9-6-11-22(14-20)30-3/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3
InChIKeyKHLFNSSUBINTMF-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.70
Rot. Bonds10

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

1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 45208451) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID45208451
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1
InChIInChI=1S/C25H32N4O2S/c1-19-8-4-5-10-21(19)18-32-25-27-26-24(29(25)16-23-12-7-13-31-23)17-28(2)15-20-9-6-11-22(14-20)30-3/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3
InChIKeyKHLFNSSUBINTMF-UHFFFAOYSA-N
XLogP4.70
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-(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
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
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45244758
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 45208451) is 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine is COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is KHLFNSSUBINTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-19-8-4-5-10-21(19)18-32-25-27-26-24(29(25)16-23-12-7-13-31-23)17-28(2)15-20-9-6-11-22(14-20)30-3/h4-6,8-11,14,23H,7,12-13,15-18H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 452.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 45208451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).