2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid

C11H17N3O2 — CID 83891238

IUPAC2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCC(C)n1nnc2c1CCCC2CC(=O)O
InChIInChI=1S/C11H17N3O2/c1-7(2)14-9-5-3-4-8(6-10(15)16)11(9)12-13-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyMERUQVUGUWQQKF-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.75
Rot. Bonds3

About 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid

2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid (PubChem CID 83891238) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
PubChem CID83891238
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCC(C)n1nnc2c1CCCC2CC(=O)O
InChIInChI=1S/C11H17N3O2/c1-7(2)14-9-5-3-4-8(6-10(15)16)11(9)12-13-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyMERUQVUGUWQQKF-UHFFFAOYSA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)acetic acid
CID 83875712
2-(3-ethyl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 84722839
2-(1-phenyl-3-propan-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591522
2-[1-(2-hydroxyethyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591287
2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591347
2-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetic acid
CID 83866387
2-(3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl)acetic acid
CID 83883899
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
CID 105438174
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
2-[3-ethyl-1-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591399
2-(1-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)acetic acid
CID 82395342

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The IUPAC name of 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid (CID 83891238) is 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid is CC(C)n1nnc2c1CCCC2CC(=O)O.
What is the InChIKey of 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The InChIKey is MERUQVUGUWQQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(2)14-9-5-3-4-8(6-10(15)16)11(9)12-13-14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid?
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid has a molecular weight of 223.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid is sourced from PubChem (CID 83891238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).