1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine

C19H22N4O3S — CID 141160863

IUPAC1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine
SMILESCOc1ccc(CN2CN(Cc3ccc([N+](=O)[O-])cc3)CN=C2SC)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-18-9-5-16(6-10-18)12-22-14-21(13-20-19(22)27-2)11-15-3-7-17(8-4-15)23(24)25/h3-10H,11-14H2,1-2H3
InChIKeyOPJXZLMFTHHAKI-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.56
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine

1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine (PubChem CID 141160863) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine
PubChem CID141160863
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine
SMILESCOc1ccc(CN2CN(Cc3ccc([N+](=O)[O-])cc3)CN=C2SC)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-18-9-5-16(6-10-18)12-22-14-21(13-20-19(22)27-2)11-15-3-7-17(8-4-15)23(24)25/h3-10H,11-14H2,1-2H3
InChIKeyOPJXZLMFTHHAKI-UHFFFAOYSA-N
XLogP3.56
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
CID 151073925
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(6S)-4-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)morpholin-3-one
CID 67354355
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 102231019

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine (CID 141160863) is 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine is COc1ccc(CN2CN(Cc3ccc([N+](=O)[O-])cc3)CN=C2SC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The InChIKey is OPJXZLMFTHHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-26-18-9-5-16(6-10-18)12-22-14-21(13-20-19(22)27-2)11-15-3-7-17(8-4-15)23(24)25/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine has a molecular weight of 386.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-3-[(4-nitrophenyl)methyl]-2,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 141160863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).