2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid

C11H13N3O3 — CID 83968766

IUPAC2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nn(CCCO)nc2c1
InChIInChI=1S/C11H13N3O3/c15-5-1-4-14-12-9-3-2-8(7-11(16)17)6-10(9)13-14/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyDGFQBCWJQQLPGA-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.44
Rot. Bonds5

About 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid

2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid (PubChem CID 83968766) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
PubChem CID83968766
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2nn(CCCO)nc2c1
InChIInChI=1S/C11H13N3O3/c15-5-1-4-14-12-9-3-2-8(7-11(16)17)6-10(9)13-14/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyDGFQBCWJQQLPGA-UHFFFAOYSA-N
XLogP0.44
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
CID 83968753
2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
CID 83968747
2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
CID 83968742
4-(5-bromobenzotriazol-2-yl)butanoic acid
CID 83968975
3-([1,3]dioxolo[4,5-f]benzotriazol-2-yl)propan-1-ol
CID 83968850
2-(5-methylbenzotriazol-2-yl)ethanol
CID 83968941
2-quinolin-7-ylacetic acid
CID 18675903
2-[2-(3-fluorophenyl)-1-propylbenzimidazol-5-yl]acetic acid
CID 94742947
2-(1-cyclopropylbenzimidazol-5-yl)acetic acid
CID 82492988
2-(3-bromoquinolin-6-yl)acetic acid
CID 59320341
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid (CID 83968766) is 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid is O=C(O)Cc1ccc2nn(CCCO)nc2c1.
What is the InChIKey of 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid?
The InChIKey is DGFQBCWJQQLPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-5-1-4-14-12-9-3-2-8(7-11(16)17)6-10(9)13-14/h2-3,6,15H,1,4-5,7H2,(H,16,17).
What are the key properties of 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid?
2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid is sourced from PubChem (CID 83968766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).