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

C22H24N6 — CID 112955734

IUPAC5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2nncc(NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C22H24N6/c1-2-7-17(8-3-1)9-6-13-24-22-27-21(16-26-28-22)23-14-12-18-15-25-20-11-5-4-10-19(18)20/h1-5,7-8,10-11,15-16,25H,6,9,12-14H2,(H2,23,24,27,28)
InChIKeyGVEIRMIYZKJYQX-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.05
Rot. Bonds9

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

5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112955734) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112955734
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2nncc(NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C22H24N6/c1-2-7-17(8-3-1)9-6-13-24-22-27-21(16-26-28-22)23-14-12-18-15-25-20-11-5-4-10-19(18)20/h1-5,7-8,10-11,15-16,25H,6,9,12-14H2,(H2,23,24,27,28)
InChIKeyGVEIRMIYZKJYQX-UHFFFAOYSA-N
XLogP4.05
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381
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-(4-chlorophenyl)-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955870
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112955794
3-N-(2,4-dimethylphenyl)-5-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955753
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112955901
5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
CID 112955841
2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112883035

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112955734) is 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is c1ccc(CCCNc2nncc(NCCc3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GVEIRMIYZKJYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-2-7-17(8-3-1)9-6-13-24-22-27-21(16-26-28-22)23-14-12-18-15-25-20-11-5-4-10-19(18)20/h1-5,7-8,10-11,15-16,25H,6,9,12-14H2,(H2,23,24,27,28).
What are the key properties of 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 372.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112955734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).