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

C20H28N8OS — CID 45133338

IUPAC2-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
SMILESCCC(C)Nc1nc(N(C)C)nc(-n2cnc(SCCOc3ccccc3C)n2)n1
InChIInChI=1S/C20H28N8OS/c1-6-15(3)22-17-23-18(27(4)5)25-19(24-17)28-13-21-20(26-28)30-12-11-29-16-10-8-7-9-14(16)2/h7-10,13,15H,6,11-12H2,1-5H3,(H,22,23,24,25)
InChIKeyVAMSOPGCMXPHOZ-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.21
Rot. Bonds10

About 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

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 (PubChem CID 45133338) has the molecular formula C20H28N8OS and a molecular weight of 428.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID45133338
Molecular FormulaC20H28N8OS
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC Name2-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
SMILESCCC(C)Nc1nc(N(C)C)nc(-n2cnc(SCCOc3ccccc3C)n2)n1
InChIInChI=1S/C20H28N8OS/c1-6-15(3)22-17-23-18(27(4)5)25-19(24-17)28-13-21-20(26-28)30-12-11-29-16-10-8-7-9-14(16)2/h7-10,13,15H,6,11-12H2,1-5H3,(H,22,23,24,25)
InChIKeyVAMSOPGCMXPHOZ-UHFFFAOYSA-N
XLogP3.21
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 39841738
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
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-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
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 32802312
4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine
CID 2938024
2-[[1-[4-(diethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802496
N,N-diethyl-2-[2-(2-methylphenoxy)ethoxy]ethanamine
CID 31196232
2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802515
4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39841788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Nc1nc(N(C)C)nc(-n2cnc(SCCOc3ccccc3C)n2)n1.
What is the InChIKey of 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?
The InChIKey is VAMSOPGCMXPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8OS/c1-6-15(3)22-17-23-18(27(4)5)25-19(24-17)28-13-21-20(26-28)30-12-11-29-16-10-8-7-9-14(16)2/h7-10,13,15H,6,11-12H2,1-5H3,(H,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 428.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45133338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).