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

C9H14N8 — CID 80768284

IUPAC2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H14N8/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H3,10,13,14,15,16)
InChIKeyNODXBIVPOFNFNB-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.24
Rot. Bonds2

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

2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80768284) has the molecular formula C9H14N8 and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80768284
Molecular FormulaC9H14N8
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Name2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)Nc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H14N8/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H3,10,13,14,15,16)
InChIKeyNODXBIVPOFNFNB-UHFFFAOYSA-N
XLogP0.24
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80768284) is 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CC(C)(C)Nc1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NODXBIVPOFNFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N8/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H3,10,13,14,15,16).
What are the key properties of 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 234.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80768284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).