1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid

C12H14N4O3 — CID 61464822

IUPAC1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N4O3/c1-7(11(17)15(2)3)16-10-5-4-8(12(18)19)6-9(10)13-14-16/h4-7H,1-3H3,(H,18,19)
InChIKeyRXGASFDVRRZIGW-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.78
Rot. Bonds3

About 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid

1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid (PubChem CID 61464822) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
PubChem CID61464822
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
SMILESCC(C(=O)N(C)C)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N4O3/c1-7(11(17)15(2)3)16-10-5-4-8(12(18)19)6-9(10)13-14-16/h4-7H,1-3H3,(H,18,19)
InChIKeyRXGASFDVRRZIGW-UHFFFAOYSA-N
XLogP0.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
CID 82769849
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
CID 82783938
3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
CID 82783788
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid (CID 61464822) is 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid is CC(C(=O)N(C)C)n1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid?
The InChIKey is RXGASFDVRRZIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7(11(17)15(2)3)16-10-5-4-8(12(18)19)6-9(10)13-14-16/h4-7H,1-3H3,(H,18,19).
What are the key properties of 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid?
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 61464822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).