8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H14Cl2FN5O — CID 121432853

IUPAC8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccc(Cl)cc3Cl)c3nncn13)CCO2
InChIInChI=1S/C20H14Cl2FN5O/c21-11-1-2-12(16(22)7-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-5-6-29-18(13)4-3-17(14)23/h1-4,7,9-10H,5-6,8H2,(H,24,25)
InChIKeyAQXBBTSMVMTNQM-UHFFFAOYSA-N
MW430.27 g/mol
LogP4.78
Rot. Bonds4

About 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432853) has the molecular formula C20H14Cl2FN5O and a molecular weight of 430.27 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432853
Molecular FormulaC20H14Cl2FN5O
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Name8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(-c3ccc(Cl)cc3Cl)c3nncn13)CCO2
InChIInChI=1S/C20H14Cl2FN5O/c21-11-1-2-12(16(22)7-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-5-6-29-18(13)4-3-17(14)23/h1-4,7,9-10H,5-6,8H2,(H,24,25)
InChIKeyAQXBBTSMVMTNQM-UHFFFAOYSA-N
XLogP4.78
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432929
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-fluoro-2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432858
8-(2,6-dimethyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432883
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432982
8-(6-cyclopropyl-2-methyl-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121412636
8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432908
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 166563455
(2S)-1,1,1-trifluoro-2-[8-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
CID 170547664
8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432950
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(oxetan-3-yl)methanone
CID 138516213
N-ethyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 138516232
tert-butyl 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138516257

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432853) is 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(-c3ccc(Cl)cc3Cl)c3nncn13)CCO2.
What is the InChIKey of 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is AQXBBTSMVMTNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O/c21-11-1-2-12(16(22)7-11)15-9-25-20(28-10-26-27-19(15)28)24-8-14-13-5-6-29-18(13)4-3-17(14)23/h1-4,7,9-10H,5-6,8H2,(H,24,25).
What are the key properties of 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 430.27 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).