ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine

C12H20N4 — CID 164876604

IUPACethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine
SMILESCC.CC(C)C1(C)C=CC=Cc2nnnn21
InChIInChI=1S/C10H14N4.C2H6/c1-8(2)10(3)7-5-4-6-9-11-12-13-14(9)10;1-2/h4-8H,1-3H3;1-2H3
InChIKeyXCKNPOVHNDLOPT-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.65
Rot. Bonds1

About ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine

ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine (PubChem CID 164876604) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine.

Molecular Properties

Compound Nameethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine
PubChem CID164876604
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Nameethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine
SMILESCC.CC(C)C1(C)C=CC=Cc2nnnn21
InChIInChI=1S/C10H14N4.C2H6/c1-8(2)10(3)7-5-4-6-9-11-12-13-14(9)10;1-2/h4-8H,1-3H3;1-2H3
InChIKeyXCKNPOVHNDLOPT-UHFFFAOYSA-N
XLogP2.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine?
The IUPAC name of ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine (CID 164876604) is ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine.
What is the SMILES notation for ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine?
The canonical SMILES for ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine is CC.CC(C)C1(C)C=CC=Cc2nnnn21.
What is the InChIKey of ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine?
The InChIKey is XCKNPOVHNDLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4.C2H6/c1-8(2)10(3)7-5-4-6-9-11-12-13-14(9)10;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine?
ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine has a molecular weight of 220.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-5-propan-2-yltetrazolo[1,5-a]azepine is sourced from PubChem (CID 164876604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).