4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine

C17H21N7O2S — CID 35119955

IUPAC4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine
SMILESCOc1nc(N(C)C)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1
InChIInChI=1S/C17H21N7O2S/c1-12-5-7-13(8-6-12)26-9-10-27-17-18-11-24(22-17)15-19-14(23(2)3)20-16(21-15)25-4/h5-8,11H,9-10H2,1-4H3
InChIKeyBYYZWDXNYBTZDM-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.01
Rot. Bonds8

About 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine

4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine (PubChem CID 35119955) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine
PubChem CID35119955
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine
SMILESCOc1nc(N(C)C)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1
InChIInChI=1S/C17H21N7O2S/c1-12-5-7-13(8-6-12)26-9-10-27-17-18-11-24(22-17)15-19-14(23(2)3)20-16(21-15)25-4/h5-8,11H,9-10H2,1-4H3
InChIKeyBYYZWDXNYBTZDM-UHFFFAOYSA-N
XLogP2.01
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802996
2-N-butan-2-yl-4-N,4-N-dimethyl-6-[3-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 45133338
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
2-N,4-N-diethyl-6-[3-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802897
2-N,2-N-dimethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine
CID 27396194
methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20894983
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine (CID 35119955) is 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine is COc1nc(N(C)C)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1.
What is the InChIKey of 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is BYYZWDXNYBTZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-12-5-7-13(8-6-12)26-9-10-27-17-18-11-24(22-17)15-19-14(23(2)3)20-16(21-15)25-4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine?
4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 387.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 35119955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).