4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

C10H13N7O3 — CID 115440730

IUPAC4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cn[nH]n2)CCOCC1
InChIInChI=1S/C10H13N7O3/c18-9(19)10(1-3-20-4-2-10)6-17-8(13-15-16-17)7-5-11-14-12-7/h5H,1-4,6H2,(H,18,19)(H,11,12,14)
InChIKeyAEYRQVLKRPPRHG-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.66
Rot. Bonds4

About 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 115440730) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID115440730
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cn[nH]n2)CCOCC1
InChIInChI=1S/C10H13N7O3/c18-9(19)10(1-3-20-4-2-10)6-17-8(13-15-16-17)7-5-11-14-12-7/h5H,1-4,6H2,(H,18,19)(H,11,12,14)
InChIKeyAEYRQVLKRPPRHG-UHFFFAOYSA-N
XLogP-0.66
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440768
1-[[5-(5-methylpyrazin-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447137
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757
1-[[5-(1-methylimidazol-4-yl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 107976010
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102923004
1-[[5-(thiadiazol-4-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 113311520
1-[[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 104643317
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (CID 115440730) is 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2cn[nH]n2)CCOCC1.
What is the InChIKey of 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is AEYRQVLKRPPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c18-9(19)10(1-3-20-4-2-10)6-17-8(13-15-16-17)7-5-11-14-12-7/h5H,1-4,6H2,(H,18,19)(H,11,12,14).
What are the key properties of 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).