5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine

C8H13N7 — CID 110178572

IUPAC5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine
SMILESCCNc1nc(NCC)n2cnnc2n1
InChIInChI=1S/C8H13N7/c1-3-9-6-12-7(10-4-2)15-5-11-14-8(15)13-6/h5H,3-4H2,1-2H3,(H2,9,10,12,13,14)
InChIKeyBMKIMJFQODKSAQ-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.38
Rot. Bonds4

About 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine

5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine (PubChem CID 110178572) has the molecular formula C8H13N7 and a molecular weight of 207.24 g/mol. Its IUPAC name is 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine
PubChem CID110178572
Molecular FormulaC8H13N7
Molecular Weight207.24 g/mol
Exact Mass207.12
IUPAC Name5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine
SMILESCCNc1nc(NCC)n2cnnc2n1
InChIInChI=1S/C8H13N7/c1-3-9-6-12-7(10-4-2)15-5-11-14-8(15)13-6/h5H,3-4H2,1-2H3,(H2,9,10,12,13,14)
InChIKeyBMKIMJFQODKSAQ-UHFFFAOYSA-N
XLogP0.38
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine (CID 110178572) is 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine is CCNc1nc(NCC)n2cnnc2n1.
What is the InChIKey of 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine?
The InChIKey is BMKIMJFQODKSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7/c1-3-9-6-12-7(10-4-2)15-5-11-14-8(15)13-6/h5H,3-4H2,1-2H3,(H2,9,10,12,13,14).
What are the key properties of 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine?
5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine has a molecular weight of 207.24 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-diethyl-[1,2,4]triazolo[4,3-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 110178572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).