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

C20H20BN5O2 — CID 140755497

IUPAC[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C20H20BN5O2/c1-13-11-16-17(21(27)28)9-6-10-18(16)26(13)20-23-19(14(2)24-25-20)22-12-15-7-4-3-5-8-15/h3-11,27-28H,12H2,1-2H3,(H,22,23,25)
InChIKeyHGOHVXOBRYLDOW-UHFFFAOYSA-N
MW373.23 g/mol
LogP1.72
Rot. Bonds5

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

[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid (PubChem CID 140755497) has the molecular formula C20H20BN5O2 and a molecular weight of 373.23 g/mol. Its IUPAC name is [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
PubChem CID140755497
Molecular FormulaC20H20BN5O2
Molecular Weight373.23 g/mol
Exact Mass373.17
IUPAC Name[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
SMILESCc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C20H20BN5O2/c1-13-11-16-17(21(27)28)9-6-10-18(16)26(13)20-23-19(14(2)24-25-20)22-12-15-7-4-3-5-8-15/h3-11,27-28H,12H2,1-2H3,(H,22,23,25)
InChIKeyHGOHVXOBRYLDOW-UHFFFAOYSA-N
XLogP1.72
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206084
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145205508
[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206016
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824
[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755610
[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755490
[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755635
1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde
CID 176965694
[2-[4-(aminomethyl)-2-methylindol-1-yl]-6-(benzylamino)pyrimidin-4-yl]boronic acid
CID 145205496
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588

Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The IUPAC name of [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid (CID 140755497) is [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid.
What is the SMILES notation for [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The canonical SMILES for [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid is Cc1nnc(-n2c(C)cc3c(B(O)O)cccc32)nc1NCc1ccccc1.
What is the InChIKey of [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
The InChIKey is HGOHVXOBRYLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN5O2/c1-13-11-16-17(21(27)28)9-6-10-18(16)26(13)20-23-19(14(2)24-25-20)22-12-15-7-4-3-5-8-15/h3-11,27-28H,12H2,1-2H3,(H,22,23,25).
What are the key properties of [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid?
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid has a molecular weight of 373.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid is sourced from PubChem (CID 140755497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).