5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine

C19H24N6 — CID 112955841

IUPAC5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
SMILESc1ccc2c(CCNc3nncc(N4CCCCCC4)n3)c[nH]c2c1
InChIInChI=1S/C19H24N6/c1-2-6-12-25(11-5-1)18-14-22-24-19(23-18)20-10-9-15-13-21-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,21H,1-2,5-6,9-12H2,(H,20,23,24)
InChIKeyNIUBKZIWMXQDPA-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.39
Rot. Bonds5

About 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine

5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine (PubChem CID 112955841) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
PubChem CID112955841
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine
SMILESc1ccc2c(CCNc3nncc(N4CCCCCC4)n3)c[nH]c2c1
InChIInChI=1S/C19H24N6/c1-2-6-12-25(11-5-1)18-14-22-24-19(23-18)20-10-9-15-13-21-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,21H,1-2,5-6,9-12H2,(H,20,23,24)
InChIKeyNIUBKZIWMXQDPA-UHFFFAOYSA-N
XLogP3.39
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883844
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-phenylethyl)-1,2,4-triazin-3-amine
CID 112952983
N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941075
N-[2-(1H-indol-3-yl)ethyl]-4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 46855458
5-N-[2-(2-fluorophenyl)ethyl]-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953381
N-[2-(1H-indol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884031
5-N-[2-(1H-indol-3-yl)ethyl]-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955734
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
6-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]pyridazine-3-carboxamide
CID 109123273
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(1H-indol-3-yl)ethyl]pyrimidin-2-amine
CID 112896769

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine (CID 112955841) is 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine is c1ccc2c(CCNc3nncc(N4CCCCCC4)n3)c[nH]c2c1.
What is the InChIKey of 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine?
The InChIKey is NIUBKZIWMXQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6/c1-2-6-12-25(11-5-1)18-14-22-24-19(23-18)20-10-9-15-13-21-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,21H,1-2,5-6,9-12H2,(H,20,23,24).
What are the key properties of 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine?
5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine has a molecular weight of 336.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).