3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C19H14N6O — CID 149180434

IUPAC3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3nc(C(O)c4ccccc4)nn3c(N)n2)c1
InChIInChI=1S/C19H14N6O/c20-11-12-5-4-8-14(9-12)15-10-16-23-18(24-25(16)19(21)22-15)17(26)13-6-2-1-3-7-13/h1-10,17,26H,(H2,21,22)
InChIKeyXAVOVGDLJRYSDJ-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.33
Rot. Bonds3

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

3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 149180434) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID149180434
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC Name3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3nc(C(O)c4ccccc4)nn3c(N)n2)c1
InChIInChI=1S/C19H14N6O/c20-11-12-5-4-8-14(9-12)15-10-16-23-18(24-25(16)19(21)22-15)17(26)13-6-2-1-3-7-13/h1-10,17,26H,(H2,21,22)
InChIKeyXAVOVGDLJRYSDJ-UHFFFAOYSA-N
XLogP2.33
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 149180434) is 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2cc3nc(C(O)c4ccccc4)nn3c(N)n2)c1.
What is the InChIKey of 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is XAVOVGDLJRYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c20-11-12-5-4-8-14(9-12)15-10-16-23-18(24-25(16)19(21)22-15)17(26)13-6-2-1-3-7-13/h1-10,17,26H,(H2,21,22).
What are the key properties of 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 149180434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).