4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride

C11H14ClN9O — CID 136657454

IUPAC4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1cc(N)n(-c2nc(-n3nc(C)cc3N)[nH]c(=O)n2)n1.Cl
InChIInChI=1S/C11H13N9O.ClH/c1-5-3-7(12)19(17-5)9-14-10(16-11(21)15-9)20-8(13)4-6(2)18-20;/h3-4H,12-13H2,1-2H3,(H,14,15,16,21);1H
InChIKeyVDKZFVIIBWDGAR-UHFFFAOYSA-N
MW323.75 g/mol
LogP-0.26
Rot. Bonds2

About 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride

4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride (PubChem CID 136657454) has the molecular formula C11H14ClN9O and a molecular weight of 323.75 g/mol. Its IUPAC name is 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride.

Molecular Properties

Compound Name4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride
PubChem CID136657454
Molecular FormulaC11H14ClN9O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride
SMILESCc1cc(N)n(-c2nc(-n3nc(C)cc3N)[nH]c(=O)n2)n1.Cl
InChIInChI=1S/C11H13N9O.ClH/c1-5-3-7(12)19(17-5)9-14-10(16-11(21)15-9)20-8(13)4-6(2)18-20;/h3-4H,12-13H2,1-2H3,(H,14,15,16,21);1H
InChIKeyVDKZFVIIBWDGAR-UHFFFAOYSA-N
XLogP-0.26
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride?
The IUPAC name of 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride (CID 136657454) is 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride.
What is the SMILES notation for 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride?
The canonical SMILES for 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride is Cc1cc(N)n(-c2nc(-n3nc(C)cc3N)[nH]c(=O)n2)n1.Cl.
What is the InChIKey of 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride?
The InChIKey is VDKZFVIIBWDGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9O.ClH/c1-5-3-7(12)19(17-5)9-14-10(16-11(21)15-9)20-8(13)4-6(2)18-20;/h3-4H,12-13H2,1-2H3,(H,14,15,16,21);1H.
What are the key properties of 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride?
4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride has a molecular weight of 323.75 g/mol, XLogP of -0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;hydrochloride is sourced from PubChem (CID 136657454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).