2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C12H20N8S — CID 115988800

IUPAC2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)C(C)CSC)nc(-n2cncn2)n1
InChIInChI=1S/C12H20N8S/c1-5-14-10-16-11(19(3)9(2)6-21-4)18-12(17-10)20-8-13-7-15-20/h7-9H,5-6H2,1-4H3,(H,14,16,17,18)
InChIKeyMBPQICBXHIJSIL-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.07
Rot. Bonds7

About 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 115988800) has the molecular formula C12H20N8S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID115988800
Molecular FormulaC12H20N8S
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Name2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)C(C)CSC)nc(-n2cncn2)n1
InChIInChI=1S/C12H20N8S/c1-5-14-10-16-11(19(3)9(2)6-21-4)18-12(17-10)20-8-13-7-15-20/h7-9H,5-6H2,1-4H3,(H,14,16,17,18)
InChIKeyMBPQICBXHIJSIL-UHFFFAOYSA-N
XLogP1.07
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
CID 80814293
4-N-methyl-4-N-propan-2-yl-2-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80764201
4-N-butyl-2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80753902
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
4-N-(1-methoxypropan-2-yl)-2-N,4-N-dimethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80809298
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559
3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80787973
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80810899
N-ethyl-4-(3-methylbutylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 107765891
2-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80788657
2-N-ethyl-4-N-methyl-4-N-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 82751417

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 115988800) is 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCNc1nc(N(C)C(C)CSC)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MBPQICBXHIJSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8S/c1-5-14-10-16-11(19(3)9(2)6-21-4)18-12(17-10)20-8-13-7-15-20/h7-9H,5-6H2,1-4H3,(H,14,16,17,18).
What are the key properties of 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 308.42 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 115988800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).