1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

C19H16N6O — CID 67565101

IUPAC1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3[nH]nc(-c4cc5ccccc5o4)c3c2)n[nH]1
InChIInChI=1S/C19H16N6O/c1-20-10-17-21-19(25-23-17)12-6-7-14-13(8-12)18(24-22-14)16-9-11-4-2-3-5-15(11)26-16/h2-9,20H,10H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyKIPUIVIHBAPJQO-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (PubChem CID 67565101) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
PubChem CID67565101
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccc3[nH]nc(-c4cc5ccccc5o4)c3c2)n[nH]1
InChIInChI=1S/C19H16N6O/c1-20-10-17-21-19(25-23-17)12-6-7-14-13(8-12)18(24-22-14)16-9-11-4-2-3-5-15(11)26-16/h2-9,20H,10H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyKIPUIVIHBAPJQO-UHFFFAOYSA-N
XLogP3.48
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine (CID 67565101) is 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is CNCc1nc(-c2ccc3[nH]nc(-c4cc5ccccc5o4)c3c2)n[nH]1.
What is the InChIKey of 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
The InChIKey is KIPUIVIHBAPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-20-10-17-21-19(25-23-17)12-6-7-14-13(8-12)18(24-22-14)16-9-11-4-2-3-5-15(11)26-16/h2-9,20H,10H2,1H3,(H,22,24)(H,21,23,25).
What are the key properties of 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine?
1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine has a molecular weight of 344.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 67565101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).