3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide

C24H16ClFN6O — CID 71723580

IUPAC3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H16ClFN6O/c25-18-11-6-10-16(13-18)24(33)29-22-20-23(28-21(27-22)15-7-2-1-3-8-15)32(31-30-20)14-17-9-4-5-12-19(17)26/h1-13H,14H2,(H,27,28,29,33)
InChIKeyBJYUJGUEQJNAPL-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.98
Rot. Bonds5

About 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide

3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 71723580) has the molecular formula C24H16ClFN6O and a molecular weight of 458.88 g/mol. Its IUPAC name is 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
PubChem CID71723580
Molecular FormulaC24H16ClFN6O
Molecular Weight458.88 g/mol
Exact Mass458.11
IUPAC Name3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H16ClFN6O/c25-18-11-6-10-16(13-18)24(33)29-22-20-23(28-21(27-22)15-7-2-1-3-8-15)32(31-30-20)14-17-9-4-5-12-19(17)26/h1-13H,14H2,(H,27,28,29,33)
InChIKeyBJYUJGUEQJNAPL-UHFFFAOYSA-N
XLogP4.98
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 71723580) is 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The InChIKey is BJYUJGUEQJNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O/c25-18-11-6-10-16(13-18)24(33)29-22-20-23(28-21(27-22)15-7-2-1-3-8-15)32(31-30-20)14-17-9-4-5-12-19(17)26/h1-13H,14H2,(H,27,28,29,33).
What are the key properties of 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide has a molecular weight of 458.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 71723580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).