8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H16ClN5O — CID 121432950

IUPAC8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESClc1ccccc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClN5O/c21-17-6-2-1-5-15(17)16-11-23-20(26-12-24-25-19(16)26)22-10-13-4-3-7-18-14(13)8-9-27-18/h1-7,11-12H,8-10H2,(H,22,23)
InChIKeyPDCGXAVHOQAIHN-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.99
Rot. Bonds4

About 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432950) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432950
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESClc1ccccc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12
InChIInChI=1S/C20H16ClN5O/c21-17-6-2-1-5-15(17)16-11-23-20(26-12-24-25-19(16)26)22-10-13-4-3-7-18-14(13)8-9-27-18/h1-7,11-12H,8-10H2,(H,22,23)
InChIKeyPDCGXAVHOQAIHN-UHFFFAOYSA-N
XLogP3.99
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 138516086
8-(1-cyclopropylpyrazol-4-yl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432905
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-[2-(dimethylamino)ethyl]-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432945
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(6-ethoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432941
N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[6-(2-methoxyethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432840
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
4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]piperazine-1-carbaldehyde
CID 121432975
4-[5-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 137440475
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-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
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

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432950) is 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Clc1ccccc1-c1cnc(NCc2cccc3c2CCO3)n2cnnc12.
What is the InChIKey of 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is PDCGXAVHOQAIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c21-17-6-2-1-5-15(17)16-11-23-20(26-12-24-25-19(16)26)22-10-13-4-3-7-18-14(13)8-9-27-18/h1-7,11-12H,8-10H2,(H,22,23).
What are the key properties of 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 377.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).