4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol

C13H16N4O — CID 84704539

IUPAC4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
SMILESNCC1CCc2c(nnn2-c2ccc(O)cc2)C1
InChIInChI=1S/C13H16N4O/c14-8-9-1-6-13-12(7-9)15-16-17(13)10-2-4-11(18)5-3-10/h2-5,9,18H,1,6-8,14H2
InChIKeyKNTHEDKURWIAHX-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.04
Rot. Bonds2

About 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol

4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol (PubChem CID 84704539) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
PubChem CID84704539
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
SMILESNCC1CCc2c(nnn2-c2ccc(O)cc2)C1
InChIInChI=1S/C13H16N4O/c14-8-9-1-6-13-12(7-9)15-16-17(13)10-2-4-11(18)5-3-10/h2-5,9,18H,1,6-8,14H2
InChIKeyKNTHEDKURWIAHX-UHFFFAOYSA-N
XLogP1.04
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The IUPAC name of 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol (CID 84704539) is 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol.
What is the SMILES notation for 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The canonical SMILES for 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol is NCC1CCc2c(nnn2-c2ccc(O)cc2)C1.
What is the InChIKey of 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The InChIKey is KNTHEDKURWIAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-8-9-1-6-13-12(7-9)15-16-17(13)10-2-4-11(18)5-3-10/h2-5,9,18H,1,6-8,14H2.
What are the key properties of 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol has a molecular weight of 244.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol is sourced from PubChem (CID 84704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).