4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol

C13H12N4O — CID 174966168

IUPAC4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol
SMILESNCc1cccc(-c2c(O)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H12N4O/c14-7-8-2-1-3-9(6-8)12-11(18)5-4-10-13(12)16-17-15-10/h1-6,18H,7,14H2,(H,15,16,17)
InChIKeyRTDUZYRSEXKGFJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.79
Rot. Bonds2

About 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol

4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol (PubChem CID 174966168) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol
PubChem CID174966168
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol
SMILESNCc1cccc(-c2c(O)ccc3n[nH]nc23)c1
InChIInChI=1S/C13H12N4O/c14-7-8-2-1-3-9(6-8)12-11(18)5-4-10-13(12)16-17-15-10/h1-6,18H,7,14H2,(H,15,16,17)
InChIKeyRTDUZYRSEXKGFJ-UHFFFAOYSA-N
XLogP1.79
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol (CID 174966168) is 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol is NCc1cccc(-c2c(O)ccc3n[nH]nc23)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol?
The InChIKey is RTDUZYRSEXKGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-7-8-2-1-3-9(6-8)12-11(18)5-4-10-13(12)16-17-15-10/h1-6,18H,7,14H2,(H,15,16,17).
What are the key properties of 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol?
4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol has a molecular weight of 240.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol is sourced from PubChem (CID 174966168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).