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

C11H19N9 — CID 758946

IUPAC4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIInChI=1S/C11H19N9/c1-7(2)14-9-16-10(15-8(3)4)18-11(17-9)19-20-5-12-13-6-20/h5-8H,1-4H3,(H3,14,15,16,17,18,19)
InChIKeyJNXNQMJFKJBQPM-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.98
Rot. Bonds6

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

4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 758946) has the molecular formula C11H19N9 and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID758946
Molecular FormulaC11H19N9
Molecular Weight277.34 g/mol
Exact Mass277.18
IUPAC Name4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIInChI=1S/C11H19N9/c1-7(2)14-9-16-10(15-8(3)4)18-11(17-9)19-20-5-12-13-6-20/h5-8H,1-4H3,(H3,14,15,16,17,18,19)
InChIKeyJNXNQMJFKJBQPM-UHFFFAOYSA-N
XLogP0.98
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.98
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-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 758946) is 4-N,6-N-di(propan-2-yl)-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-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1.
What is the InChIKey of 4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JNXNQMJFKJBQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N9/c1-7(2)14-9-16-10(15-8(3)4)18-11(17-9)19-20-5-12-13-6-20/h5-8H,1-4H3,(H3,14,15,16,17,18,19).
What are the key properties of 4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 277.34 g/mol, XLogP of 0.98, 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-di(propan-2-yl)-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).