1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone

C12H14N6O — CID 64851786

IUPAC1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCNc2ccccc21
InChIInChI=1S/C12H14N6O/c19-12(8-17-9-14-15-16-17)18-7-3-6-13-10-4-1-2-5-11(10)18/h1-2,4-5,9,13H,3,6-8H2
InChIKeyQOOBLHKHJXJRHN-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.52
Rot. Bonds2

About 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone (PubChem CID 64851786) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
PubChem CID64851786
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCNc2ccccc21
InChIInChI=1S/C12H14N6O/c19-12(8-17-9-14-15-16-17)18-7-3-6-13-10-4-1-2-5-11(10)18/h1-2,4-5,9,13H,3,6-8H2
InChIKeyQOOBLHKHJXJRHN-UHFFFAOYSA-N
XLogP0.52
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetylspiro[1,3-dihydroquinoxaline-2,4'-piperidine]-1'-yl)-2-(tetrazol-1-yl)ethanone
CID 95794105
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 64851980
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 64850807
(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311120

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone (CID 64851786) is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCCNc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone?
The InChIKey is QOOBLHKHJXJRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c19-12(8-17-9-14-15-16-17)18-7-3-6-13-10-4-1-2-5-11(10)18/h1-2,4-5,9,13H,3,6-8H2.
What are the key properties of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone?
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone has a molecular weight of 258.28 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 64851786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).