3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride

C12H15ClN6 — CID 134106954

IUPAC3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1.Cl
InChIInChI=1S/C12H14N6.ClH/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13;/h3-6H,1-2H3,(H4,14,15,16,17);1H
InChIKeyHIKSYCNVDJNZJQ-UHFFFAOYSA-N
MW278.75 g/mol
LogP1.17
Rot. Bonds1

About 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride

3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride (PubChem CID 134106954) has the molecular formula C12H15ClN6 and a molecular weight of 278.75 g/mol. Its IUPAC name is 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride
PubChem CID134106954
Molecular FormulaC12H15ClN6
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1.Cl
InChIInChI=1S/C12H14N6.ClH/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13;/h3-6H,1-2H3,(H4,14,15,16,17);1H
InChIKeyHIKSYCNVDJNZJQ-UHFFFAOYSA-N
XLogP1.17
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride?
The IUPAC name of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride (CID 134106954) is 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride?
The canonical SMILES for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1.Cl.
What is the InChIKey of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride?
The InChIKey is HIKSYCNVDJNZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6.ClH/c1-12(2)17-10(14)16-11(15)18(12)9-5-3-4-8(6-9)7-13;/h3-6H,1-2H3,(H4,14,15,16,17);1H.
What are the key properties of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride?
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride has a molecular weight of 278.75 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 134106954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).