6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

C16H19N5 — CID 22432879

IUPAC6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCc1nnc2c3ccccc3c(N3CCCCCC3)nn12
InChIInChI=1S/C16H19N5/c1-12-17-18-15-13-8-4-5-9-14(13)16(19-21(12)15)20-10-6-2-3-7-11-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyNCWJIONQCCWAPT-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.97
Rot. Bonds1

About 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 22432879) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID22432879
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCc1nnc2c3ccccc3c(N3CCCCCC3)nn12
InChIInChI=1S/C16H19N5/c1-12-17-18-15-13-8-4-5-9-14(13)16(19-21(12)15)20-10-6-2-3-7-11-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyNCWJIONQCCWAPT-UHFFFAOYSA-N
XLogP2.97
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenol
CID 3071213
3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine
CID 110170302
3,6-dimethyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 13185783
1'-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)spiro[3H-chromene-2,3'-piperidine]-4-one
CID 166246174
N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole
CID 70096815
1-bromo-4-piperidin-1-ylphthalazine
CID 175274183
6-(3,5-dimethylpiperidin-1-yl)-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 21283349
1-(azepan-1-yl)-N,3-dimethylisoquinolin-4-amine
CID 82572469
1-(4-methylphthalazin-1-yl)piperidin-4-amine
CID 43517082
4-(azepan-1-yl)-2-methylquinazoline chloride
CID 53351740
6-(4-methoxyphenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
CID 3071250
5-(azepan-1-yl)-2-methylpyrazolo[1,5-a]quinazoline-3-carbaldehyde
CID 2314079

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine (CID 22432879) is 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine is Cc1nnc2c3ccccc3c(N3CCCCCC3)nn12.
What is the InChIKey of 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is NCWJIONQCCWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-12-17-18-15-13-8-4-5-9-14(13)16(19-21(12)15)20-10-6-2-3-7-11-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine?
6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 281.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 22432879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).