2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine

C18H24N8OS — CID 32802996

IUPAC2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1
InChIInChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)24-17(23-15)26-12-21-18(25-26)28-11-10-27-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,22,23,24)
InChIKeyGMTTWFJWFLTKPA-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.80
Rot. Bonds10

About 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine

2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 32802996) has the molecular formula C18H24N8OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID32802996
Molecular FormulaC18H24N8OS
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC Name2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1
InChIInChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)24-17(23-15)26-12-21-18(25-26)28-11-10-27-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,22,23,24)
InChIKeyGMTTWFJWFLTKPA-UHFFFAOYSA-N
XLogP2.80
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802897
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
methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418
6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 45133323
2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802515
N-ethyl-4-(2-methoxyethylsulfanyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80884384
2-N,4-N-diethyl-6-(4-methylphenyl)sulfanyl-1,3,5-triazine-2,4-diamine
CID 22999
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
4-ethoxy-N-ethyl-6-(4-methylphenoxy)-1,3,5-triazin-2-amine
CID 80863510
methyl 3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
CID 60588252

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine is CCNc1nc(NCC)nc(-n2cnc(SCCOc3ccc(C)cc3)n2)n1.
What is the InChIKey of 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GMTTWFJWFLTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8OS/c1-4-19-15-22-16(20-5-2)24-17(23-15)26-12-21-18(25-26)28-11-10-27-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,22,23,24).
What are the key properties of 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 400.51 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 32802996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).