3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C20H15N9O — CID 139508771

IUPAC3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCn1ccc(Cc2nc3c(-c4cnco4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1
InChIInChI=1S/C20H15N9O/c1-28-6-5-14(26-28)8-16-24-19-17(15-10-23-11-30-15)18(25-20(22)29(19)27-16)13-4-2-3-12(7-13)9-21/h2-7,10-11H,8H2,1H3,(H2,22,25)
InChIKeyBUYBHIBILZRJJN-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.22
Rot. Bonds4

About 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508771) has the molecular formula C20H15N9O and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508771
Molecular FormulaC20H15N9O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCn1ccc(Cc2nc3c(-c4cnco4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1
InChIInChI=1S/C20H15N9O/c1-28-6-5-14(26-28)8-16-24-19-17(15-10-23-11-30-15)18(25-20(22)29(19)27-16)13-4-2-3-12(7-13)9-21/h2-7,10-11H,8H2,1H3,(H2,22,25)
InChIKeyBUYBHIBILZRJJN-UHFFFAOYSA-N
XLogP2.22
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508771) is 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is Cn1ccc(Cc2nc3c(-c4cnco4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1.
What is the InChIKey of 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is BUYBHIBILZRJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N9O/c1-28-6-5-14(26-28)8-16-24-19-17(15-10-23-11-30-15)18(25-20(22)29(19)27-16)13-4-2-3-12(7-13)9-21/h2-7,10-11H,8H2,1H3,(H2,22,25).
What are the key properties of 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 397.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[(1-methylpyrazol-3-yl)methyl]-8-(1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).