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

C13H23N9 — CID 650820

IUPAC4-N-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1
InChIInChI=1S/C13H23N9/c1-6-14-10-17-11(20-13(3,4)5)19-12(18-10)22(7-2)21-8-15-16-9-21/h8-9H,6-7H2,1-5H3,(H2,14,17,18,19,20)
InChIKeyIVICYBOWSBXURO-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.39
Rot. Bonds6

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

4-N-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 650820) has the molecular formula C13H23N9 and a molecular weight of 305.39 g/mol. Its IUPAC name is 4-N-tert-butyl-2-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-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
PubChem CID650820
Molecular FormulaC13H23N9
Molecular Weight305.39 g/mol
Exact Mass305.21
IUPAC Name4-N-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1
InChIInChI=1S/C13H23N9/c1-6-14-10-17-11(20-13(3,4)5)19-12(18-10)22(7-2)21-8-15-16-9-21/h8-9H,6-7H2,1-5H3,(H2,14,17,18,19,20)
InChIKeyIVICYBOWSBXURO-UHFFFAOYSA-N
XLogP1.39
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-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-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine (CID 650820) is 4-N-tert-butyl-2-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-tert-butyl-2-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-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1.
What is the InChIKey of 4-N-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IVICYBOWSBXURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N9/c1-6-14-10-17-11(20-13(3,4)5)19-12(18-10)22(7-2)21-8-15-16-9-21/h8-9H,6-7H2,1-5H3,(H2,14,17,18,19,20).
What are the key properties of 4-N-tert-butyl-2-N,6-N-diethyl-2-N-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine?
4-N-tert-butyl-2-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 305.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-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 650820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).