3-(1,5-dimethyltriazol-4-yl)propanoic acid

C7H11N3O2 — CID 82207949

IUPAC3-(1,5-dimethyltriazol-4-yl)propanoic acid
SMILESCc1c(CCC(=O)O)nnn1C
InChIInChI=1S/C7H11N3O2/c1-5-6(3-4-7(11)12)8-9-10(5)2/h3-4H2,1-2H3,(H,11,12)
InChIKeyUPCVVPNSQQNAHI-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.14
Rot. Bonds3

About 3-(1,5-dimethyltriazol-4-yl)propanoic acid

3-(1,5-dimethyltriazol-4-yl)propanoic acid (PubChem CID 82207949) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(1,5-dimethyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,5-dimethyltriazol-4-yl)propanoic acid
PubChem CID82207949
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-(1,5-dimethyltriazol-4-yl)propanoic acid
SMILESCc1c(CCC(=O)O)nnn1C
InChIInChI=1S/C7H11N3O2/c1-5-6(3-4-7(11)12)8-9-10(5)2/h3-4H2,1-2H3,(H,11,12)
InChIKeyUPCVVPNSQQNAHI-UHFFFAOYSA-N
XLogP0.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(1,5-dimethyltriazol-4-yl)propanoic acid (CID 82207949) is 3-(1,5-dimethyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,5-dimethyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1,5-dimethyltriazol-4-yl)propanoic acid is Cc1c(CCC(=O)O)nnn1C.
What is the InChIKey of 3-(1,5-dimethyltriazol-4-yl)propanoic acid?
The InChIKey is UPCVVPNSQQNAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5-6(3-4-7(11)12)8-9-10(5)2/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(1,5-dimethyltriazol-4-yl)propanoic acid?
3-(1,5-dimethyltriazol-4-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 82207949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).