1-imidazol-1-ylethanone;2H-tetrazole

C6H8N6O — CID 142181644

IUPAC1-imidazol-1-ylethanone;2H-tetrazole
SMILESCC(=O)n1ccnc1.c1nn[nH]n1
InChIInChI=1S/C5H6N2O.CH2N4/c1-5(8)7-3-2-6-4-7;1-2-4-5-3-1/h2-4H,1H3;1H,(H,2,3,4,5)
InChIKeyHIUMOIZANXARLN-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.26
Rot. Bonds

About 1-imidazol-1-ylethanone;2H-tetrazole

1-imidazol-1-ylethanone;2H-tetrazole (PubChem CID 142181644) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-imidazol-1-ylethanone;2H-tetrazole.

Molecular Properties

Compound Name1-imidazol-1-ylethanone;2H-tetrazole
PubChem CID142181644
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1-imidazol-1-ylethanone;2H-tetrazole
SMILESCC(=O)n1ccnc1.c1nn[nH]n1
InChIInChI=1S/C5H6N2O.CH2N4/c1-5(8)7-3-2-6-4-7;1-2-4-5-3-1/h2-4H,1H3;1H,(H,2,3,4,5)
InChIKeyHIUMOIZANXARLN-UHFFFAOYSA-N
XLogP-0.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

buta-1,3-diene;ethane;1-imidazol-1-ylethanone
CID 143773294
1-imidazol-1-ylethanone;quinoline
CID 161093040
tris(2H-tetrazole);dihydrobromide
CID 174535995
molecular hydrogen;2H-tetrazole;2H-triazole
CID 153378769
lithium;hydride;2H-tetrazole
CID 174768353
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
S-methyl imidazole-1-carbothioate
CID 59105486
1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
N-acetyl-N-(2-hydroxyethyl)imidazole-1-carboxamide
CID 54364039
N-methyl-N-propylimidazole-1-carboxamide
CID 78983424
methyl hydrogen carbonate;1-prop-1-en-2-ylimidazole
CID 174740575
imidazol-1-yl(1H-imidazol-5-yl)methanone
CID 12766091

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylethanone;2H-tetrazole?
The IUPAC name of 1-imidazol-1-ylethanone;2H-tetrazole (CID 142181644) is 1-imidazol-1-ylethanone;2H-tetrazole.
What is the SMILES notation for 1-imidazol-1-ylethanone;2H-tetrazole?
The canonical SMILES for 1-imidazol-1-ylethanone;2H-tetrazole is CC(=O)n1ccnc1.c1nn[nH]n1.
What is the InChIKey of 1-imidazol-1-ylethanone;2H-tetrazole?
The InChIKey is HIUMOIZANXARLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.CH2N4/c1-5(8)7-3-2-6-4-7;1-2-4-5-3-1/h2-4H,1H3;1H,(H,2,3,4,5).
What are the key properties of 1-imidazol-1-ylethanone;2H-tetrazole?
1-imidazol-1-ylethanone;2H-tetrazole has a molecular weight of 180.17 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylethanone;2H-tetrazole is sourced from PubChem (CID 142181644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).