3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol

C13H16N4O — CID 84704538

IUPAC3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
SMILESNCC1CCc2c(nnn2-c2cccc(O)c2)C1
InChIInChI=1S/C13H16N4O/c14-8-9-4-5-13-12(6-9)15-16-17(13)10-2-1-3-11(18)7-10/h1-3,7,9,18H,4-6,8,14H2
InChIKeyGICHSHREUFVNPB-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.04
Rot. Bonds2

About 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol

3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol (PubChem CID 84704538) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
PubChem CID84704538
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
SMILESNCC1CCc2c(nnn2-c2cccc(O)c2)C1
InChIInChI=1S/C13H16N4O/c14-8-9-4-5-13-12(6-9)15-16-17(13)10-2-1-3-11(18)7-10/h1-3,7,9,18H,4-6,8,14H2
InChIKeyGICHSHREUFVNPB-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 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The IUPAC name of 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol (CID 84704538) is 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol.
What is the SMILES notation for 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The canonical SMILES for 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol is NCC1CCc2c(nnn2-c2cccc(O)c2)C1.
What is the InChIKey of 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
The InChIKey is GICHSHREUFVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-8-9-4-5-13-12(6-9)15-16-17(13)10-2-1-3-11(18)7-10/h1-3,7,9,18H,4-6,8,14H2.
What are the key properties of 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol?
3-[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 3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol is sourced from PubChem (CID 84704538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).