3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine

C21H22N6 — CID 112955753

IUPAC3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCc3c[nH]c4ccccc34)n2)c(C)c1
InChIInChI=1S/C21H22N6/c1-14-7-8-18(15(2)11-14)25-21-26-20(13-24-27-21)22-10-9-16-12-23-19-6-4-3-5-17(16)19/h3-8,11-13,23H,9-10H2,1-2H3,(H2,22,25,26,27)
InChIKeyXKCFNAOGZBUVLT-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.37
Rot. Bonds6

About 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112955753) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112955753
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NCCc3c[nH]c4ccccc34)n2)c(C)c1
InChIInChI=1S/C21H22N6/c1-14-7-8-18(15(2)11-14)25-21-26-20(13-24-27-21)22-10-9-16-12-23-19-6-4-3-5-17(16)19/h3-8,11-13,23H,9-10H2,1-2H3,(H2,22,25,26,27)
InChIKeyXKCFNAOGZBUVLT-UHFFFAOYSA-N
XLogP4.37
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794
2-N-(2,5-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896700
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953897
5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955734
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112896693
6-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 109352254
2-(2,4-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 109261245
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-(2,4-dimethylphenyl)-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959570
5-N-(2,4-dimethylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954036
5-N-(4-chlorophenyl)-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955870

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112955753) is 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NCCc3c[nH]c4ccccc34)n2)c(C)c1.
What is the InChIKey of 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is XKCFNAOGZBUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-14-7-8-18(15(2)11-14)25-21-26-20(13-24-27-21)22-10-9-16-12-23-19-6-4-3-5-17(16)19/h3-8,11-13,23H,9-10H2,1-2H3,(H2,22,25,26,27).
What are the key properties of 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).