7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine

C11H15N3 — CID 138721191

IUPAC7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1(C)C=Cc2ncnn2C=C1
InChIInChI=1S/C11H15N3/c1-9(2)11(3)5-4-10-12-8-13-14(10)7-6-11/h4-9H,1-3H3
InChIKeyYDUBPKFJJWORLT-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.44
Rot. Bonds1

About 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine

7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 138721191) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine
PubChem CID138721191
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1(C)C=Cc2ncnn2C=C1
InChIInChI=1S/C11H15N3/c1-9(2)11(3)5-4-10-12-8-13-14(10)7-6-11/h4-9H,1-3H3
InChIKeyYDUBPKFJJWORLT-UHFFFAOYSA-N
XLogP2.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine (CID 138721191) is 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine is CC(C)C1(C)C=Cc2ncnn2C=C1.
What is the InChIKey of 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is YDUBPKFJJWORLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-9(2)11(3)5-4-10-12-8-13-14(10)7-6-11/h4-9H,1-3H3.
What are the key properties of 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine?
7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 189.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-propan-2-yl-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 138721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).