2-(1-pentan-3-yltriazol-4-yl)acetic acid

C9H15N3O2 — CID 107461337

IUPAC2-(1-pentan-3-yltriazol-4-yl)acetic acid
SMILESCCC(CC)n1cc(CC(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-3-8(4-2)12-6-7(10-11-12)5-9(13)14/h6,8H,3-5H2,1-2H3,(H,13,14)
InChIKeyNQYYBVMYEKJXRE-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.27
Rot. Bonds5

About 2-(1-pentan-3-yltriazol-4-yl)acetic acid

2-(1-pentan-3-yltriazol-4-yl)acetic acid (PubChem CID 107461337) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(1-pentan-3-yltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-pentan-3-yltriazol-4-yl)acetic acid
PubChem CID107461337
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(1-pentan-3-yltriazol-4-yl)acetic acid
SMILESCCC(CC)n1cc(CC(=O)O)nn1
InChIInChI=1S/C9H15N3O2/c1-3-8(4-2)12-6-7(10-11-12)5-9(13)14/h6,8H,3-5H2,1-2H3,(H,13,14)
InChIKeyNQYYBVMYEKJXRE-UHFFFAOYSA-N
XLogP1.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pentan-3-yltriazol-4-yl)acetic acid?
The IUPAC name of 2-(1-pentan-3-yltriazol-4-yl)acetic acid (CID 107461337) is 2-(1-pentan-3-yltriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-pentan-3-yltriazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-pentan-3-yltriazol-4-yl)acetic acid is CCC(CC)n1cc(CC(=O)O)nn1.
What is the InChIKey of 2-(1-pentan-3-yltriazol-4-yl)acetic acid?
The InChIKey is NQYYBVMYEKJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-8(4-2)12-6-7(10-11-12)5-9(13)14/h6,8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(1-pentan-3-yltriazol-4-yl)acetic acid?
2-(1-pentan-3-yltriazol-4-yl)acetic acid has a molecular weight of 197.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentan-3-yltriazol-4-yl)acetic acid is sourced from PubChem (CID 107461337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).