3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid

C9H14N4O2 — CID 83884997

IUPAC3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1c(CCC(=O)O)nnc1NC1CC1
InChIInChI=1S/C9H14N4O2/c1-13-7(4-5-8(14)15)11-12-9(13)10-6-2-3-6/h6H,2-5H2,1H3,(H,10,12)(H,14,15)
InChIKeyPOIUAOVIKKTYFT-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.41
Rot. Bonds5

About 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid

3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 83884997) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID83884997
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1c(CCC(=O)O)nnc1NC1CC1
InChIInChI=1S/C9H14N4O2/c1-13-7(4-5-8(14)15)11-12-9(13)10-6-2-3-6/h6H,2-5H2,1H3,(H,10,12)(H,14,15)
InChIKeyPOIUAOVIKKTYFT-UHFFFAOYSA-N
XLogP0.41
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 83884997) is 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid is Cn1c(CCC(=O)O)nnc1NC1CC1.
What is the InChIKey of 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is POIUAOVIKKTYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-13-7(4-5-8(14)15)11-12-9(13)10-6-2-3-6/h6H,2-5H2,1H3,(H,10,12)(H,14,15).
What are the key properties of 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 210.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylamino)-4-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 83884997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).