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

C10H15N3O2 — CID 84722839

IUPAC2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCCn1nnc2c1C(CC(=O)O)CCC2
InChIInChI=1S/C10H15N3O2/c1-2-13-10-7(6-9(14)15)4-3-5-8(10)11-12-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyHFBPBBKSFVMXJQ-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.19
Rot. Bonds3

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

2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid (PubChem CID 84722839) 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-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
PubChem CID84722839
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCCn1nnc2c1C(CC(=O)O)CCC2
InChIInChI=1S/C10H15N3O2/c1-2-13-10-7(6-9(14)15)4-3-5-8(10)11-12-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyHFBPBBKSFVMXJQ-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)methanamine
CID 84718428
1-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)-N-methylmethanamine
CID 84720387
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)acetic acid
CID 84722836
2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid
CID 83875712
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238
2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
CID 58460185
1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone
CID 146213847
2-(3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl)acetic acid
CID 83883899
2-[1-(2-hydroxyethyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591287
2-(2-amino-5,6,7,8-tetrahydroquinolin-5-yl)acetic acid
CID 70119964
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The IUPAC name of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid (CID 84722839) is 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid is CCn1nnc2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The InChIKey is HFBPBBKSFVMXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-13-10-7(6-9(14)15)4-3-5-8(10)11-12-13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid has a molecular weight of 209.25 g/mol, XLogP of 1.19, 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-4-yl)acetic acid is sourced from PubChem (CID 84722839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).