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

C12H21N5O2 — CID 43524953

IUPAC3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1nnc(CN2CCN(CCC(=O)O)CC2)n1C
InChIInChI=1S/C12H21N5O2/c1-10-13-14-11(15(10)2)9-17-7-5-16(6-8-17)4-3-12(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyFECHIKJXRGOPIX-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.28
Rot. Bonds5

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

3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43524953) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43524953
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1nnc(CN2CCN(CCC(=O)O)CC2)n1C
InChIInChI=1S/C12H21N5O2/c1-10-13-14-11(15(10)2)9-17-7-5-16(6-8-17)4-3-12(18)19/h3-9H2,1-2H3,(H,18,19)
InChIKeyFECHIKJXRGOPIX-UHFFFAOYSA-N
XLogP-0.28
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid (CID 43524953) is 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid is Cc1nnc(CN2CCN(CCC(=O)O)CC2)n1C.
What is the InChIKey of 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is FECHIKJXRGOPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-10-13-14-11(15(10)2)9-17-7-5-16(6-8-17)4-3-12(18)19/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).