[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid

C20H20BN5O3 — CID 140755843

IUPAC[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
SMILESCOc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C20H20BN5O3/c1-13-11-15-16(21(27)28)9-6-10-17(15)26(13)20-23-18(19(29-2)24-25-20)22-12-14-7-4-3-5-8-14/h3-11,27-28H,12H2,1-2H3,(H,22,23,25)
InChIKeyXPHHGDAZSKOMOG-UHFFFAOYSA-N
MW389.22 g/mol
LogP1.42
Rot. Bonds6

About [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid

[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid (PubChem CID 140755843) has the molecular formula C20H20BN5O3 and a molecular weight of 389.22 g/mol. Its IUPAC name is [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
PubChem CID140755843
Molecular FormulaC20H20BN5O3
Molecular Weight389.22 g/mol
Exact Mass389.17
IUPAC Name[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
SMILESCOc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C20H20BN5O3/c1-13-11-15-16(21(27)28)9-6-10-17(15)26(13)20-23-18(19(29-2)24-25-20)22-12-14-7-4-3-5-8-14/h3-11,27-28H,12H2,1-2H3,(H,22,23,25)
InChIKeyXPHHGDAZSKOMOG-UHFFFAOYSA-N
XLogP1.42
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The IUPAC name of [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid (CID 140755843) is [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid.
What is the SMILES notation for [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The canonical SMILES for [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid is COc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1.
What is the InChIKey of [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The InChIKey is XPHHGDAZSKOMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN5O3/c1-13-11-15-16(21(27)28)9-6-10-17(15)26(13)20-23-18(19(29-2)24-25-20)22-12-14-7-4-3-5-8-14/h3-11,27-28H,12H2,1-2H3,(H,22,23,25).
What are the key properties of [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid has a molecular weight of 389.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid is sourced from PubChem (CID 140755843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).