1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone

C7H9N7O — CID 130566954

IUPAC1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C7H9N7O/c1-5(15)6-3-14(12-8-6)4-7-9-11-13(2)10-7/h3H,4H2,1-2H3
InChIKeyPEGYOQZZINUAMS-UHFFFAOYSA-N
MW207.20 g/mol
LogP-0.95
Rot. Bonds3

About 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone

1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone (PubChem CID 130566954) has the molecular formula C7H9N7O and a molecular weight of 207.20 g/mol. Its IUPAC name is 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
PubChem CID130566954
Molecular FormulaC7H9N7O
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2nnn(C)n2)nn1
InChIInChI=1S/C7H9N7O/c1-5(15)6-3-14(12-8-6)4-7-9-11-13(2)10-7/h3H,4H2,1-2H3
InChIKeyPEGYOQZZINUAMS-UHFFFAOYSA-N
XLogP-0.95
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone (CID 130566954) is 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cn(Cc2nnn(C)n2)nn1.
What is the InChIKey of 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is PEGYOQZZINUAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O/c1-5(15)6-3-14(12-8-6)4-7-9-11-13(2)10-7/h3H,4H2,1-2H3.
What are the key properties of 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone?
1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 207.20 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 130566954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).