3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole

C26H22N4O2 — CID 163321284

IUPAC3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole
SMILESCOc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N4O2/c1-31-20-11-7-17(8-12-20)25-26(18-9-13-21(32-2)14-10-18)30-29-24(28-25)15-19-16-27-23-6-4-3-5-22(19)23/h3-14,16,27H,15H2,1-2H3
InChIKeyLMEQXULLLIXQFQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.29
Rot. Bonds6

About 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole

3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole (PubChem CID 163321284) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole
PubChem CID163321284
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole
SMILESCOc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N4O2/c1-31-20-11-7-17(8-12-20)25-26(18-9-13-21(32-2)14-10-18)30-29-24(28-25)15-19-16-27-23-6-4-3-5-22(19)23/h3-14,16,27H,15H2,1-2H3
InChIKeyLMEQXULLLIXQFQ-UHFFFAOYSA-N
XLogP5.29
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 72202474
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 16114404
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 16114291
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 16114292
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole (CID 163321284) is 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole is COc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole?
The InChIKey is LMEQXULLLIXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-31-20-11-7-17(8-12-20)25-26(18-9-13-21(32-2)14-10-18)30-29-24(28-25)15-19-16-27-23-6-4-3-5-22(19)23/h3-14,16,27H,15H2,1-2H3.
What are the key properties of 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole?
3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole has a molecular weight of 422.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole is sourced from PubChem (CID 163321284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).