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

C12H12N8 — CID 80770243

IUPAC2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(-n2cncn2)n1
InChIInChI=1S/C12H12N8/c13-10-17-11(15-6-9-4-2-1-3-5-9)19-12(18-10)20-8-14-7-16-20/h1-5,7-8H,6H2,(H3,13,15,17,18,19)
InChIKeyMTHULNPXRKZNKU-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.65
Rot. Bonds4

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

2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80770243) has the molecular formula C12H12N8 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80770243
Molecular FormulaC12H12N8
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2ccccc2)nc(-n2cncn2)n1
InChIInChI=1S/C12H12N8/c13-10-17-11(15-6-9-4-2-1-3-5-9)19-12(18-10)20-8-14-7-16-20/h1-5,7-8H,6H2,(H3,13,15,17,18,19)
InChIKeyMTHULNPXRKZNKU-UHFFFAOYSA-N
XLogP0.65
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80770243) is 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2ccccc2)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MTHULNPXRKZNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8/c13-10-17-11(15-6-9-4-2-1-3-5-9)19-12(18-10)20-8-14-7-16-20/h1-5,7-8H,6H2,(H3,13,15,17,18,19).
What are the key properties of 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 268.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80770243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).