6-(5-phenyltetrazol-2-yl)hexan-3-one

C13H16N4O — CID 104623292

IUPAC6-(5-phenyltetrazol-2-yl)hexan-3-one
SMILESCCC(=O)CCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4O/c1-2-12(18)9-6-10-17-15-13(14-16-17)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyXZYBLIULKFUXLU-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.10
Rot. Bonds6

About 6-(5-phenyltetrazol-2-yl)hexan-3-one

6-(5-phenyltetrazol-2-yl)hexan-3-one (PubChem CID 104623292) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-(5-phenyltetrazol-2-yl)hexan-3-one.

Molecular Properties

Compound Name6-(5-phenyltetrazol-2-yl)hexan-3-one
PubChem CID104623292
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name6-(5-phenyltetrazol-2-yl)hexan-3-one
SMILESCCC(=O)CCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C13H16N4O/c1-2-12(18)9-6-10-17-15-13(14-16-17)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyXZYBLIULKFUXLU-UHFFFAOYSA-N
XLogP2.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-methyl-3-oxo-6-(5-phenyltetrazol-2-yl)hexanamide
CID 56800660
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 95295934
2-ethyl-4-(5-phenyltetrazol-2-yl)but-2-enoic acid
CID 77100726
N-methyl-5-(5-phenyltetrazol-2-yl)pentan-1-amine
CID 62447153
(2S)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124702735
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-phenyltetrazol-2-yl)butanamide
CID 111484159
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
2-amino-N-[4-(5-phenyltetrazol-2-yl)butyl]acetamide
CID 177376612
4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide
CID 86874442
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195

Frequently Asked Questions

What is the IUPAC name of 6-(5-phenyltetrazol-2-yl)hexan-3-one?
The IUPAC name of 6-(5-phenyltetrazol-2-yl)hexan-3-one (CID 104623292) is 6-(5-phenyltetrazol-2-yl)hexan-3-one.
What is the SMILES notation for 6-(5-phenyltetrazol-2-yl)hexan-3-one?
The canonical SMILES for 6-(5-phenyltetrazol-2-yl)hexan-3-one is CCC(=O)CCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 6-(5-phenyltetrazol-2-yl)hexan-3-one?
The InChIKey is XZYBLIULKFUXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-12(18)9-6-10-17-15-13(14-16-17)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 6-(5-phenyltetrazol-2-yl)hexan-3-one?
6-(5-phenyltetrazol-2-yl)hexan-3-one has a molecular weight of 244.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-phenyltetrazol-2-yl)hexan-3-one is sourced from PubChem (CID 104623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).