5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane

C23H29N5O — CID 143995106

IUPAC5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
SMILESCC.CC.O=c1cc(CNCc2ccccc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H17N5O.2C2H6/c25-17-11-16(13-20-12-14-7-3-1-4-8-14)21-19-22-18(23-24(17)19)15-9-5-2-6-10-15;2*1-2/h1-11,20H,12-13H2,(H,21,22,23);2*1-2H3
InChIKeyMCQOPSVHOJSZDN-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.43
Rot. Bonds5

About 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane

5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane (PubChem CID 143995106) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
PubChem CID143995106
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
SMILESCC.CC.O=c1cc(CNCc2ccccc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H17N5O.2C2H6/c25-17-11-16(13-20-12-14-7-3-1-4-8-14)21-19-22-18(23-24(17)19)15-9-5-2-6-10-15;2*1-2/h1-11,20H,12-13H2,(H,21,22,23);2*1-2H3
InChIKeyMCQOPSVHOJSZDN-UHFFFAOYSA-N
XLogP4.43
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The IUPAC name of 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane (CID 143995106) is 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane.
What is the SMILES notation for 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The canonical SMILES for 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane is CC.CC.O=c1cc(CNCc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The InChIKey is MCQOPSVHOJSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.2C2H6/c25-17-11-16(13-20-12-14-7-3-1-4-8-14)21-19-22-18(23-24(17)19)15-9-5-2-6-10-15;2*1-2/h1-11,20H,12-13H2,(H,21,22,23);2*1-2H3.
What are the key properties of 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane has a molecular weight of 391.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane is sourced from PubChem (CID 143995106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).