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

C12H18N8O — CID 82751417

IUPAC2-N-ethyl-4-N-methyl-4-N-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)C2CCOC2)nc(-n2cncn2)n1
InChIInChI=1S/C12H18N8O/c1-3-14-10-16-11(19(2)9-4-5-21-6-9)18-12(17-10)20-8-13-7-15-20/h7-9H,3-6H2,1-2H3,(H,14,16,17,18)
InChIKeyZQKCRRAVERIAQJ-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.11
Rot. Bonds5

About 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

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 (PubChem CID 82751417) has the molecular formula C12H18N8O and a molecular weight of 290.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-ethyl-4-N-methyl-4-N-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID82751417
Molecular FormulaC12H18N8O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2-N-ethyl-4-N-methyl-4-N-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)C2CCOC2)nc(-n2cncn2)n1
InChIInChI=1S/C12H18N8O/c1-3-14-10-16-11(19(2)9-4-5-21-6-9)18-12(17-10)20-8-13-7-15-20/h7-9H,3-6H2,1-2H3,(H,14,16,17,18)
InChIKeyZQKCRRAVERIAQJ-UHFFFAOYSA-N
XLogP0.11
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1nc(N(C)C2CCOC2)nc(-n2cncn2)n1.
What is the InChIKey of 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?
The InChIKey is ZQKCRRAVERIAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O/c1-3-14-10-16-11(19(2)9-4-5-21-6-9)18-12(17-10)20-8-13-7-15-20/h7-9H,3-6H2,1-2H3,(H,14,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 290.33 g/mol, XLogP of 0.11, 5 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-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 82751417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).