[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate

C27H22N4O2 — CID 167175655

IUPAC[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)27-26(20-7-3-2-4-8-20)29-25(30-31-27)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3
InChIKeyQIZRIQRYAPEIPO-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.34
Rot. Bonds6

About [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate

[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate (PubChem CID 167175655) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate
PubChem CID167175655
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)27-26(20-7-3-2-4-8-20)29-25(30-31-27)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3
InChIKeyQIZRIQRYAPEIPO-UHFFFAOYSA-N
XLogP5.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate with MolForge

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Related Compounds

benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57407325
GPR84 antagonist 1
CID 163321284
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
GPR84 antagonist 3
CID 164887573
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)methyl]-1H-indole
CID 168269632
4-[[4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]morpholine
CID 168271424
[4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methanol
CID 168271441
N-[[4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]acetamide
CID 168272510
1-[4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]-N,N-dimethylmethanamine
CID 168274043
methyl 4-[3-(1H-indol-3-ylmethyl)-6-(4-methoxycarbonylphenyl)-1,2,4-triazin-5-yl]benzoate
CID 168274538

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate?
The IUPAC name of [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate (CID 167175655) is [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1.
What is the InChIKey of [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate?
The InChIKey is QIZRIQRYAPEIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-18(32)33-17-19-11-13-21(14-12-19)27-26(20-7-3-2-4-8-20)29-25(30-31-27)15-22-16-28-24-10-6-5-9-23(22)24/h2-14,16,28H,15,17H2,1H3.
What are the key properties of [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate?
[4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate has a molecular weight of 434.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 167175655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).