1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide

C15H15BrN4O — CID 23460766

IUPAC1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide
SMILESCC(=O)C1=N[NH+](c2ccccc2)N(c2ccccc2)N1.[Br-]
InChIInChI=1S/C15H14N4O.BrH/c1-12(20)15-16-18(13-8-4-2-5-9-13)19(17-15)14-10-6-3-7-11-14;/h2-11H,1H3,(H,16,17);1H
InChIKeyAUIKNBHTYGCEBL-UHFFFAOYSA-N
MW347.22 g/mol
LogP-1.95
Rot. Bonds3

About 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide

1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide (PubChem CID 23460766) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide
PubChem CID23460766
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide
SMILESCC(=O)C1=N[NH+](c2ccccc2)N(c2ccccc2)N1.[Br-]
InChIInChI=1S/C15H14N4O.BrH/c1-12(20)15-16-18(13-8-4-2-5-9-13)19(17-15)14-10-6-3-7-11-14;/h2-11H,1H3,(H,16,17);1H
InChIKeyAUIKNBHTYGCEBL-UHFFFAOYSA-N
XLogP-1.95
TPSA49.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-phenyl-5-propan-2-yl-2,5-dihydro-1,2,4-triazin-6-one
CID 540526
1-(1-phenyl-3-trimethylsilylpyrazol-4-yl)ethanone
CID 15984451
1-(5-methyl-2-phenyl-1,3-dihydropyrazol-4-yl)ethanone
CID 141044943
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
1-[4-(naphthalene-1-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 45034404
1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
CID 83383500
2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
CID 175305227
1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone
CID 135209235
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-phenylpyrrole-3,4-dicarboxylate
CID 6947546
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide?
The IUPAC name of 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide (CID 23460766) is 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide.
What is the SMILES notation for 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide?
The canonical SMILES for 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide is CC(=O)C1=N[NH+](c2ccccc2)N(c2ccccc2)N1.[Br-].
What is the InChIKey of 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide?
The InChIKey is AUIKNBHTYGCEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.BrH/c1-12(20)15-16-18(13-8-4-2-5-9-13)19(17-15)14-10-6-3-7-11-14;/h2-11H,1H3,(H,16,17);1H.
What are the key properties of 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide?
1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide has a molecular weight of 347.22 g/mol, XLogP of -1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone bromide is sourced from PubChem (CID 23460766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).