5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid

C12H16N4O2 — CID 175345630

IUPAC5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid
SMILESCCCCc1cc2n[nH]nc2c(C(=O)O)c1CN
InChIInChI=1S/C12H16N4O2/c1-2-3-4-7-5-9-11(15-16-14-9)10(12(17)18)8(7)6-13/h5H,2-4,6,13H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySYQHGQHFFWFXMV-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.46
Rot. Bonds5

About 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid

5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid (PubChem CID 175345630) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid
PubChem CID175345630
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid
SMILESCCCCc1cc2n[nH]nc2c(C(=O)O)c1CN
InChIInChI=1S/C12H16N4O2/c1-2-3-4-7-5-9-11(15-16-14-9)10(12(17)18)8(7)6-13/h5H,2-4,6,13H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySYQHGQHFFWFXMV-UHFFFAOYSA-N
XLogP1.46
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid (CID 175345630) is 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid is CCCCc1cc2n[nH]nc2c(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid?
The InChIKey is SYQHGQHFFWFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-3-4-7-5-9-11(15-16-14-9)10(12(17)18)8(7)6-13/h5H,2-4,6,13H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid?
5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-butyl-2H-benzotriazole-4-carboxylic acid is sourced from PubChem (CID 175345630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).