2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid

C10H15N3O2 — CID 84722836

IUPAC2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid
SMILESCCn1nnc2c1CC(CC(=O)O)CC2
InChIInChI=1S/C10H15N3O2/c1-2-13-9-5-7(6-10(14)15)3-4-8(9)11-12-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyDNBSTDIDMOOVKR-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.88
Rot. Bonds3

About 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid

2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid (PubChem CID 84722836) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid
PubChem CID84722836
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid
SMILESCCn1nnc2c1CC(CC(=O)O)CC2
InChIInChI=1S/C10H15N3O2/c1-2-13-9-5-7(6-10(14)15)3-4-8(9)11-12-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyDNBSTDIDMOOVKR-UHFFFAOYSA-N
XLogP0.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-amine
CID 84717166
2-(2,3-dimethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)acetic acid
CID 82395345
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 84722839
(5S)-12-ethyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167189415
[(4R,6S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanol
CID 126546233
(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
CID 142348732
1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone
CID 146213847
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
CID 155140089
2-(3-methylidenecyclopentyl)acetic acid
CID 55303837
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84667789
(5R)-3-[(2R)-butan-2-yl]-4,5,6,7-tetrahydrobenzotriazol-5-amine
CID 125455275
1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one
CID 148570342

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid?
The IUPAC name of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid (CID 84722836) is 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid is CCn1nnc2c1CC(CC(=O)O)CC2.
What is the InChIKey of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid?
The InChIKey is DNBSTDIDMOOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-13-9-5-7(6-10(14)15)3-4-8(9)11-12-13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid?
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid has a molecular weight of 209.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid is sourced from PubChem (CID 84722836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).