3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid

C12H19N5O3 — CID 43522089

IUPAC3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C12H19N5O3/c18-11(1-4-17-10-13-9-14-17)16-7-5-15(6-8-16)3-2-12(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyKQJNHLDHCJYTRF-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.71
Rot. Bonds6

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

3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 43522089) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID43522089
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C12H19N5O3/c18-11(1-4-17-10-13-9-14-17)16-7-5-15(6-8-16)3-2-12(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyKQJNHLDHCJYTRF-UHFFFAOYSA-N
XLogP-0.71
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 134036629
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31338497
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 126771965
2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60713024
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid (CID 43522089) is 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)CCn2cncn2)CC1.
What is the InChIKey of 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is KQJNHLDHCJYTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c18-11(1-4-17-10-13-9-14-17)16-7-5-15(6-8-16)3-2-12(19)20/h9-10H,1-8H2,(H,19,20).
What are the key properties of 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).