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

C21H17FN6O — CID 71723437

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H17FN6O/c22-16-9-5-4-8-15(16)12-28-20-17(26-27-28)19(25-21(29)14-10-11-14)23-18(24-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24,25,29)
InChIKeyDPURLSYXRHWHCQ-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.42
Rot. Bonds5

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

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide (PubChem CID 71723437) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide
PubChem CID71723437
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H17FN6O/c22-16-9-5-4-8-15(16)12-28-20-17(26-27-28)19(25-21(29)14-10-11-14)23-18(24-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24,25,29)
InChIKeyDPURLSYXRHWHCQ-UHFFFAOYSA-N
XLogP3.42
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide (CID 71723437) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)C1CC1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide?
The InChIKey is DPURLSYXRHWHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c22-16-9-5-4-8-15(16)12-28-20-17(26-27-28)19(25-21(29)14-10-11-14)23-18(24-20)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,23,24,25,29).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 71723437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).