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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Related Compounds

Arprinocid
CID 41574
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
CID 594510
3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CID 10063481
1-Benzyl-4,7-dichloro-1H-imidazo[4,5-d]pyridazine
CID 224703
9-(2-fluorobenzyl)-6-(methylamino)-9H-purine
CID 127779
9-benzyl-6-chloro-9H-purine
CID 230631
9-(Ortho-fluorobenzyl)-2-phenyl-azaadenine (1bis)
CID 71723436
8-(3-Fluorophenyl)-9-methylpurin-6-amine
CID 10633978
(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-(3-methyl-butyl)-amine
CID 3224357
3-Benzyl-7-pyrrolidin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 644719

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).