3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile

C11H14N6O — CID 66282563

IUPAC3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile
SMILESCc1nc(N(C)C(C)CC#N)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4H2,1-3H3,(H,15,18)
InChIKeyFFHXZTWORPWMSQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.46
Rot. Bonds3

About 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile

3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile (PubChem CID 66282563) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile
PubChem CID66282563
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile
SMILESCc1nc(N(C)C(C)CC#N)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4H2,1-3H3,(H,15,18)
InChIKeyFFHXZTWORPWMSQ-UHFFFAOYSA-N
XLogP0.46
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile?
The IUPAC name of 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile (CID 66282563) is 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile?
The canonical SMILES for 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile is Cc1nc(N(C)C(C)CC#N)cc2n[nH]c(=O)n12.
What is the InChIKey of 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile?
The InChIKey is FFHXZTWORPWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4H2,1-3H3,(H,15,18).
What are the key properties of 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile?
3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile has a molecular weight of 246.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]butanenitrile is sourced from PubChem (CID 66282563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).