2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

C15H22N6O3 — CID 131936254

IUPAC2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C15H22N6O3/c1-8-11(10(3)21(4)20-8)5-6-13(22)16-9(2)15-17-12(18-19-15)7-14(23)24/h9H,5-7H2,1-4H3,(H,16,22)(H,23,24)(H,17,18,19)
InChIKeyXGTUZNYPCRDOOZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.59
Rot. Bonds7

About 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 131936254) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID131936254
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C15H22N6O3/c1-8-11(10(3)21(4)20-8)5-6-13(22)16-9(2)15-17-12(18-19-15)7-14(23)24/h9H,5-7H2,1-4H3,(H,16,22)(H,23,24)(H,17,18,19)
InChIKeyXGTUZNYPCRDOOZ-UHFFFAOYSA-N
XLogP0.59
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (CID 131936254) is 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is Cc1nn(C)c(C)c1CCC(=O)NC(C)c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is XGTUZNYPCRDOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-8-11(10(3)21(4)20-8)5-6-13(22)16-9(2)15-17-12(18-19-15)7-14(23)24/h9H,5-7H2,1-4H3,(H,16,22)(H,23,24)(H,17,18,19).
What are the key properties of 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 131936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).