6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine

C13H17N5 — CID 44531117

IUPAC6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(-c2nnc(N)nc2N)cc1
InChIInChI=1S/C13H17N5/c1-13(2,3)9-6-4-8(5-7-9)10-11(14)16-12(15)18-17-10/h4-7H,1-3H3,(H4,14,15,16,18)
InChIKeyGIDBPIWZLUSEEC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.00
Rot. Bonds1

About 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine

6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 44531117) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID44531117
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(-c2nnc(N)nc2N)cc1
InChIInChI=1S/C13H17N5/c1-13(2,3)9-6-4-8(5-7-9)10-11(14)16-12(15)18-17-10/h4-7H,1-3H3,(H4,14,15,16,18)
InChIKeyGIDBPIWZLUSEEC-UHFFFAOYSA-N
XLogP2.00
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine (CID 44531117) is 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccc(-c2nnc(N)nc2N)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GIDBPIWZLUSEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-13(2,3)9-6-4-8(5-7-9)10-11(14)16-12(15)18-17-10/h4-7H,1-3H3,(H4,14,15,16,18).
What are the key properties of 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine?
6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 243.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 44531117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).