2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol

C25H32N4O3S — CID 118755338

IUPAC2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1O
InChIInChI=1S/C25H32N4O3S/c1-18-8-4-5-9-20(18)17-33-25-27-26-23(29(25)15-21-11-7-13-32-21)16-28(2)14-19-10-6-12-22(31-3)24(19)30/h4-6,8-10,12,21,30H,7,11,13-17H2,1-3H3
InChIKeyRBCLXNGWTCKFTF-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.40
Rot. Bonds10

About 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol

2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol (PubChem CID 118755338) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
PubChem CID118755338
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
SMILESCOc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1O
InChIInChI=1S/C25H32N4O3S/c1-18-8-4-5-9-20(18)17-33-25-27-26-23(29(25)15-21-11-7-13-32-21)16-28(2)14-19-10-6-12-22(31-3)24(19)30/h4-6,8-10,12,21,30H,7,11,13-17H2,1-3H3
InChIKeyRBCLXNGWTCKFTF-UHFFFAOYSA-N
XLogP4.40
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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-[[(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
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-(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
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-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
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
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol (CID 118755338) is 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol is COc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)c1O.
What is the InChIKey of 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?
The InChIKey is RBCLXNGWTCKFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-18-8-4-5-9-20(18)17-33-25-27-26-23(29(25)15-21-11-7-13-32-21)16-28(2)14-19-10-6-12-22(31-3)24(19)30/h4-6,8-10,12,21,30H,7,11,13-17H2,1-3H3.
What are the key properties of 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?
2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol has a molecular weight of 468.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 118755338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).