4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile

C9H9N7O — CID 166241080

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCn1c(CNc2ncncc2C#N)n[nH]c1=O
InChIInChI=1S/C9H9N7O/c1-16-7(14-15-9(16)17)4-12-8-6(2-10)3-11-5-13-8/h3,5H,4H2,1H3,(H,15,17)(H,11,12,13)
InChIKeyUMKNKNXIMAVTPT-UHFFFAOYSA-N
MW231.22 g/mol
LogP-0.62
Rot. Bonds3

About 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 166241080) has the molecular formula C9H9N7O and a molecular weight of 231.22 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID166241080
Molecular FormulaC9H9N7O
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCn1c(CNc2ncncc2C#N)n[nH]c1=O
InChIInChI=1S/C9H9N7O/c1-16-7(14-15-9(16)17)4-12-8-6(2-10)3-11-5-13-8/h3,5H,4H2,1H3,(H,15,17)(H,11,12,13)
InChIKeyUMKNKNXIMAVTPT-UHFFFAOYSA-N
XLogP-0.62
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile (CID 166241080) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile is Cn1c(CNc2ncncc2C#N)n[nH]c1=O.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is UMKNKNXIMAVTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O/c1-16-7(14-15-9(16)17)4-12-8-6(2-10)3-11-5-13-8/h3,5H,4H2,1H3,(H,15,17)(H,11,12,13).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 231.22 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166241080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).