1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane

C13H21N5 — CID 112941121

IUPAC1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane
SMILESc1nnc(N2CCCCCC2)nc1N1CCCC1
InChIInChI=1S/C13H21N5/c1-2-4-10-18(9-3-1)13-15-12(11-14-16-13)17-7-5-6-8-17/h11H,1-10H2
InChIKeyFTROXFJMJSVZQK-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.85
Rot. Bonds2

About 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane

1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane (PubChem CID 112941121) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane.

Molecular Properties

Compound Name1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane
PubChem CID112941121
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane
SMILESc1nnc(N2CCCCCC2)nc1N1CCCC1
InChIInChI=1S/C13H21N5/c1-2-4-10-18(9-3-1)13-15-12(11-14-16-13)17-7-5-6-8-17/h11H,1-10H2
InChIKeyFTROXFJMJSVZQK-UHFFFAOYSA-N
XLogP1.85
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]azepane
CID 112955538
8-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112941091
1-(5-cyclodecyl-1,2,4-triazin-3-yl)azecane
CID 126582931
5-(azepan-1-yl)-N-propan-2-yl-1,2,4-triazin-3-amine
CID 112938975
5-(4-methylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazine
CID 112945837
4-[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]morpholine
CID 30298653
N-cyclopropyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112939289
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
N-cyclohexyl-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941042
5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
N-(2-methylpropyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112940461

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane?
The IUPAC name of 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane (CID 112941121) is 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane.
What is the SMILES notation for 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane?
The canonical SMILES for 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane is c1nnc(N2CCCCCC2)nc1N1CCCC1.
What is the InChIKey of 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane?
The InChIKey is FTROXFJMJSVZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-4-10-18(9-3-1)13-15-12(11-14-16-13)17-7-5-6-8-17/h11H,1-10H2.
What are the key properties of 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane?
1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane has a molecular weight of 247.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyrrolidin-1-yl-1,2,4-triazin-3-yl)azepane is sourced from PubChem (CID 112941121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).