5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine

C22H21N5O — CID 42191786

IUPAC5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine
SMILESc1ccc(CN2CC[C@@H](Nc3nncc(-c4cc5ccccc5o4)n3)C2)cc1
InChIInChI=1S/C22H21N5O/c1-2-6-16(7-3-1)14-27-11-10-18(15-27)24-22-25-19(13-23-26-22)21-12-17-8-4-5-9-20(17)28-21/h1-9,12-13,18H,10-11,14-15H2,(H,24,25,26)/t18-/m1/s1
InChIKeyMHAJKLBXTOJIAU-GOSISDBHSA-N
MW371.44 g/mol
LogP3.97
Rot. Bonds5

About 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine

5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine (PubChem CID 42191786) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine
PubChem CID42191786
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine
SMILESc1ccc(CN2CC[C@@H](Nc3nncc(-c4cc5ccccc5o4)n3)C2)cc1
InChIInChI=1S/C22H21N5O/c1-2-6-16(7-3-1)14-27-11-10-18(15-27)24-22-25-19(13-23-26-22)21-12-17-8-4-5-9-20(17)28-21/h1-9,12-13,18H,10-11,14-15H2,(H,24,25,26)/t18-/m1/s1
InChIKeyMHAJKLBXTOJIAU-GOSISDBHSA-N
XLogP3.97
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine (CID 42191786) is 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine is c1ccc(CN2CC[C@@H](Nc3nncc(-c4cc5ccccc5o4)n3)C2)cc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine?
The InChIKey is MHAJKLBXTOJIAU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-6-16(7-3-1)14-27-11-10-18(15-27)24-22-25-19(13-23-26-22)21-12-17-8-4-5-9-20(17)28-21/h1-9,12-13,18H,10-11,14-15H2,(H,24,25,26)/t18-/m1/s1.
What are the key properties of 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine?
5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine has a molecular weight of 371.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 42191786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).