[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate

C25H19N5O2 — CID 15743942

IUPAC[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate
SMILESCc1nc(C(OC(=O)c2ccccc2)c2ccccc2)c2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C25H19N5O2/c1-17-26-21(22-24(27-17)30(29-28-22)20-15-9-4-10-16-20)23(18-11-5-2-6-12-18)32-25(31)19-13-7-3-8-14-19/h2-16,23H,1H3
InChIKeyGIMFVYDPCLPILE-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.47
Rot. Bonds5

About [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate

[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate (PubChem CID 15743942) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate
PubChem CID15743942
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate
SMILESCc1nc(C(OC(=O)c2ccccc2)c2ccccc2)c2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C25H19N5O2/c1-17-26-21(22-24(27-17)30(29-28-22)20-15-9-4-10-16-20)23(18-11-5-2-6-12-18)32-25(31)19-13-7-3-8-14-19/h2-16,23H,1H3
InChIKeyGIMFVYDPCLPILE-UHFFFAOYSA-N
XLogP4.47
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate?
The IUPAC name of [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate (CID 15743942) is [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate.
What is the SMILES notation for [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate?
The canonical SMILES for [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate is Cc1nc(C(OC(=O)c2ccccc2)c2ccccc2)c2nnn(-c3ccccc3)c2n1.
What is the InChIKey of [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate?
The InChIKey is GIMFVYDPCLPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-17-26-21(22-24(27-17)30(29-28-22)20-15-9-4-10-16-20)23(18-11-5-2-6-12-18)32-25(31)19-13-7-3-8-14-19/h2-16,23H,1H3.
What are the key properties of [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate?
[(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate has a molecular weight of 421.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methyl-3-phenyltriazolo[4,5-d]pyrimidin-7-yl)-phenylmethyl] benzoate is sourced from PubChem (CID 15743942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).