4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

C9H15N9 — CID 843776

IUPAC4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(Nn2cnnc2)n1
InChIInChI=1S/C9H15N9/c1-3-10-7-14-8(11-4-2)16-9(15-7)17-18-5-12-13-6-18/h5-6H,3-4H2,1-2H3,(H3,10,11,14,15,16,17)
InChIKeyZQCIOOAXBOXUJK-UHFFFAOYSA-N
MW249.28 g/mol
LogP0.20
Rot. Bonds6

About 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine

4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 843776) has the molecular formula C9H15N9 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID843776
Molecular FormulaC9H15N9
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(Nn2cnnc2)n1
InChIInChI=1S/C9H15N9/c1-3-10-7-14-8(11-4-2)16-9(15-7)17-18-5-12-13-6-18/h5-6H,3-4H2,1-2H3,(H3,10,11,14,15,16,17)
InChIKeyZQCIOOAXBOXUJK-UHFFFAOYSA-N
XLogP0.20
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 843776) is 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NCC)nc(Nn2cnnc2)n1.
What is the InChIKey of 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZQCIOOAXBOXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9/c1-3-10-7-14-8(11-4-2)16-9(15-7)17-18-5-12-13-6-18/h5-6H,3-4H2,1-2H3,(H3,10,11,14,15,16,17).
What are the key properties of 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 249.28 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 843776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).