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

C20H14ClF2N5O — CID 121433006

IUPAC8-(2-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1
InChIInChI=1S/C20H14ClF2N5O/c21-16-7-11(22)1-2-12(16)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)
InChIKeyWLNBEPMWVGQFQH-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.27
Rot. Bonds4

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

8-(2-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433006) has the molecular formula C20H14ClF2N5O and a molecular weight of 413.82 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433006
Molecular FormulaC20H14ClF2N5O
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name8-(2-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1
InChIInChI=1S/C20H14ClF2N5O/c21-16-7-11(22)1-2-12(16)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)
InChIKeyWLNBEPMWVGQFQH-UHFFFAOYSA-N
XLogP4.27
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2-chloro-4-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433006) is 8-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is WLNBEPMWVGQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N5O/c21-16-7-11(22)1-2-12(16)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-chloro-4-fluorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2-chloro-4-fluorophenyl)-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 413.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenyl)-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 121433006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).