1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole

C16H21N7O2 — CID 113242468

IUPAC1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
SMILESCCOC(OCC)c1cn(Cc2nnnn2Cc2ccccc2)nn1
InChIInChI=1S/C16H21N7O2/c1-3-24-16(25-4-2)14-11-22(20-17-14)12-15-18-19-21-23(15)10-13-8-6-5-7-9-13/h5-9,11,16H,3-4,10,12H2,1-2H3
InChIKeyZOCIYNAOGVEJDO-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.43
Rot. Bonds9

About 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole

1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole (PubChem CID 113242468) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
PubChem CID113242468
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
SMILESCCOC(OCC)c1cn(Cc2nnnn2Cc2ccccc2)nn1
InChIInChI=1S/C16H21N7O2/c1-3-24-16(25-4-2)14-11-22(20-17-14)12-15-18-19-21-23(15)10-13-8-6-5-7-9-13/h5-9,11,16H,3-4,10,12H2,1-2H3
InChIKeyZOCIYNAOGVEJDO-UHFFFAOYSA-N
XLogP1.43
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 66215760
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
CID 113242467
1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
CID 66216555
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
CID 82899913
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
2-[[4-(diethoxymethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 66213746

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole?
The IUPAC name of 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole (CID 113242468) is 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole is CCOC(OCC)c1cn(Cc2nnnn2Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole?
The InChIKey is ZOCIYNAOGVEJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-3-24-16(25-4-2)14-11-22(20-17-14)12-15-18-19-21-23(15)10-13-8-6-5-7-9-13/h5-9,11,16H,3-4,10,12H2,1-2H3.
What are the key properties of 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole?
1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole has a molecular weight of 343.39 g/mol, XLogP of 1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole is sourced from PubChem (CID 113242468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).