N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine

C24H29N5 — CID 67857058

IUPACN-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine
SMILESc1ccc(Cc2nc(-c3ccccc3)nnc2NCCN2CCCCCC2)cc1
InChIInChI=1S/C24H29N5/c1-2-10-17-29(16-9-1)18-15-25-24-22(19-20-11-5-3-6-12-20)26-23(27-28-24)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2,(H,25,28)
InChIKeyHLGINEDDAAQNOR-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.42
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine

N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine (PubChem CID 67857058) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine
PubChem CID67857058
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC NameN-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine
SMILESc1ccc(Cc2nc(-c3ccccc3)nnc2NCCN2CCCCCC2)cc1
InChIInChI=1S/C24H29N5/c1-2-10-17-29(16-9-1)18-15-25-24-22(19-20-11-5-3-6-12-20)26-23(27-28-24)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2,(H,25,28)
InChIKeyHLGINEDDAAQNOR-UHFFFAOYSA-N
XLogP4.42
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine (CID 67857058) is N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine is c1ccc(Cc2nc(-c3ccccc3)nnc2NCCN2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine?
The InChIKey is HLGINEDDAAQNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5/c1-2-10-17-29(16-9-1)18-15-25-24-22(19-20-11-5-3-6-12-20)26-23(27-28-24)21-13-7-4-8-14-21/h3-8,11-14H,1-2,9-10,15-19H2,(H,25,28).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine?
N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine has a molecular weight of 387.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-5-benzyl-3-phenyl-1,2,4-triazin-6-amine is sourced from PubChem (CID 67857058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).