4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde

C25H31N11O — CID 53310713

IUPAC4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
SMILESO=CN1CCN(Cc2nnnn2Cc2ccccc2)CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H31N11O/c37-21-34-15-13-32(19-24-26-28-30-35(24)17-22-7-3-1-4-8-22)11-12-33(14-16-34)20-25-27-29-31-36(25)18-23-9-5-2-6-10-23/h1-10,21H,11-20H2
InChIKeyJXCXMPKGKZLXHL-UHFFFAOYSA-N
MW501.60 g/mol
LogP0.53
Rot. Bonds9

About 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde

4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde (PubChem CID 53310713) has the molecular formula C25H31N11O and a molecular weight of 501.60 g/mol. Its IUPAC name is 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde.

Molecular Properties

Compound Name4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
PubChem CID53310713
Molecular FormulaC25H31N11O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC Name4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
SMILESO=CN1CCN(Cc2nnnn2Cc2ccccc2)CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H31N11O/c37-21-34-15-13-32(19-24-26-28-30-35(24)17-22-7-3-1-4-8-22)11-12-33(14-16-34)20-25-27-29-31-36(25)18-23-9-5-2-6-10-23/h1-10,21H,11-20H2
InChIKeyJXCXMPKGKZLXHL-UHFFFAOYSA-N
XLogP0.53
TPSA113.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzyltetrazol-5-yl)methyl]pyrrolidin-3-ol
CID 62916150
1-[(1-benzyltetrazol-5-yl)methyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 1446129
1-[(1-benzyltetrazol-5-yl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine
CID 113267753
(2S,6R)-4-[(1-benzyltetrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 94017565
(2R,6R)-4-[(1-benzyltetrazol-5-yl)methyl]-2,6-dimethylmorpholine
CID 94017567
(3R)-1-[(1-benzyltetrazol-5-yl)methyl]-3-methylpiperazine
CID 104975221
1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
CID 1454749
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
1-[(1-benzyltetrazol-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-ol
CID 3228819
1-[(1-benzyltetrazol-5-yl)methyl]-4-methylpiperidin-3-ol
CID 103898432
1-[1-[(1-benzyltetrazol-5-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264199
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde?
The IUPAC name of 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde (CID 53310713) is 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde.
What is the SMILES notation for 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde?
The canonical SMILES for 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde is O=CN1CCN(Cc2nnnn2Cc2ccccc2)CCN(Cc2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde?
The InChIKey is JXCXMPKGKZLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N11O/c37-21-34-15-13-32(19-24-26-28-30-35(24)17-22-7-3-1-4-8-22)11-12-33(14-16-34)20-25-27-29-31-36(25)18-23-9-5-2-6-10-23/h1-10,21H,11-20H2.
What are the key properties of 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde?
4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde has a molecular weight of 501.60 g/mol, XLogP of 0.53, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde is sourced from PubChem (CID 53310713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).