1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid

C10H7N5O3 — CID 106402454

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1ncon1
InChIInChI=1S/C10H7N5O3/c16-10(17)6-2-1-3-7-9(6)12-14-15(7)4-8-11-5-18-13-8/h1-3,5H,4H2,(H,16,17)
InChIKeyBNBBZWWCANHDJN-UHFFFAOYSA-N
MW245.20 g/mol
LogP0.56
Rot. Bonds3

About 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid

1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid (PubChem CID 106402454) has the molecular formula C10H7N5O3 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
PubChem CID106402454
Molecular FormulaC10H7N5O3
Molecular Weight245.20 g/mol
Exact Mass245.05
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cc1ncon1
InChIInChI=1S/C10H7N5O3/c16-10(17)6-2-1-3-7-9(6)12-14-15(7)4-8-11-5-18-13-8/h1-3,5H,4H2,(H,16,17)
InChIKeyBNBBZWWCANHDJN-UHFFFAOYSA-N
XLogP0.56
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid (CID 106402454) is 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2Cc1ncon1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid?
The InChIKey is BNBBZWWCANHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O3/c16-10(17)6-2-1-3-7-9(6)12-14-15(7)4-8-11-5-18-13-8/h1-3,5H,4H2,(H,16,17).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid?
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid has a molecular weight of 245.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106402454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).