2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid

C8H11N3O2 — CID 83875712

IUPAC2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid
SMILESO=C(O)CC1CCCc2n[nH]nc21
InChIInChI=1S/C8H11N3O2/c12-7(13)4-5-2-1-3-6-8(5)10-11-9-6/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyXKEWZLLYDMYVMO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.70
Rot. Bonds2

About 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid

2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid (PubChem CID 83875712) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid
PubChem CID83875712
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid
SMILESO=C(O)CC1CCCc2n[nH]nc21
InChIInChI=1S/C8H11N3O2/c12-7(13)4-5-2-1-3-6-8(5)10-11-9-6/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyXKEWZLLYDMYVMO-UHFFFAOYSA-N
XLogP0.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83884389
2-(2-amino-5,6,7,8-tetrahydroquinolin-5-yl)acetic acid
CID 70119964
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 84722839
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238
N-cyclobutyloxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
CID 166244619
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
2-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 68629787
N-phenylmethoxy-4,5,6,7-tetrahydro-2H-benzotriazole-4-carboxamide
CID 166198309
2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)acetic acid
CID 81104414
2-(5,6-dihydro-4H-cyclopenta[c][1,2]thiazol-6-yl)acetic acid
CID 82407162
2-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84790871
2-[1-(2-hydroxyethyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591287

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid (CID 83875712) is 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid is O=C(O)CC1CCCc2n[nH]nc21.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid?
The InChIKey is XKEWZLLYDMYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-7(13)4-5-2-1-3-6-8(5)10-11-9-6/h5H,1-4H2,(H,12,13)(H,9,10,11).
What are the key properties of 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid?
2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid is sourced from PubChem (CID 83875712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).