3-(5-methyl-1-propyltriazol-4-yl)propanoic acid

C9H15N3O2 — CID 82205198

IUPAC3-(5-methyl-1-propyltriazol-4-yl)propanoic acid
SMILESCCCn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C9H15N3O2/c1-3-6-12-7(2)8(10-11-12)4-5-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyPBYWVDAABPIFQA-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.01
Rot. Bonds5

About 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid

3-(5-methyl-1-propyltriazol-4-yl)propanoic acid (PubChem CID 82205198) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1-propyltriazol-4-yl)propanoic acid
PubChem CID82205198
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-(5-methyl-1-propyltriazol-4-yl)propanoic acid
SMILESCCCn1nnc(CCC(=O)O)c1C
InChIInChI=1S/C9H15N3O2/c1-3-6-12-7(2)8(10-11-12)4-5-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyPBYWVDAABPIFQA-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid (CID 82205198) is 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid is CCCn1nnc(CCC(=O)O)c1C.
What is the InChIKey of 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid?
The InChIKey is PBYWVDAABPIFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-6-12-7(2)8(10-11-12)4-5-9(13)14/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid?
3-(5-methyl-1-propyltriazol-4-yl)propanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1-propyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 82205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).