7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine

C12H18N6 — CID 7584315

IUPAC7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(N3CCCCCC3)ncnc21
InChIInChI=1S/C12H18N6/c1-2-18-12-10(15-16-18)11(13-9-14-12)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3
InChIKeySOJKTGGVALKHBY-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.62
Rot. Bonds2

About 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine

7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine (PubChem CID 7584315) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
PubChem CID7584315
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(N3CCCCCC3)ncnc21
InChIInChI=1S/C12H18N6/c1-2-18-12-10(15-16-18)11(13-9-14-12)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3
InChIKeySOJKTGGVALKHBY-UHFFFAOYSA-N
XLogP1.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7584344
8-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 7584336
3-ethyl-7-[(2S)-2-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 7584319
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-propan-2-ylazetidine-3-carboxamide
CID 72717262
3,4-dihydro-2H-quinolin-1-yl-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557715
N-(1-adamantyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557810
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)azetidine-3-carboxamide
CID 90557836
3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 167821576
3-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 151928924
N-(3-acetamidophenyl)-1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557737
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557670

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine (CID 7584315) is 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine is CCn1nnc2c(N3CCCCCC3)ncnc21.
What is the InChIKey of 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The InChIKey is SOJKTGGVALKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-2-18-12-10(15-16-18)11(13-9-14-12)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3.
What are the key properties of 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine has a molecular weight of 246.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7584315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).