7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine

C11H6ClF2N5 — CID 19767697

IUPAC7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESFc1cccc(F)c1Cn1nnc2c(Cl)ncnc21
InChIInChI=1S/C11H6ClF2N5/c12-10-9-11(16-5-15-10)19(18-17-9)4-6-7(13)2-1-3-8(6)14/h1-3,5H,4H2
InChIKeyCGFDFLPWAYCEKP-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.20
Rot. Bonds2

About 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine

7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 19767697) has the molecular formula C11H6ClF2N5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID19767697
Molecular FormulaC11H6ClF2N5
Molecular Weight281.65 g/mol
Exact Mass281.03
IUPAC Name7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESFc1cccc(F)c1Cn1nnc2c(Cl)ncnc21
InChIInChI=1S/C11H6ClF2N5/c12-10-9-11(16-5-15-10)19(18-17-9)4-6-7(13)2-1-3-8(6)14/h1-3,5H,4H2
InChIKeyCGFDFLPWAYCEKP-UHFFFAOYSA-N
XLogP2.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 19767697) is 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine is Fc1cccc(F)c1Cn1nnc2c(Cl)ncnc21.
What is the InChIKey of 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is CGFDFLPWAYCEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N5/c12-10-9-11(16-5-15-10)19(18-17-9)4-6-7(13)2-1-3-8(6)14/h1-3,5H,4H2.
What are the key properties of 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine?
7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 281.65 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 19767697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).