2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid

C11H18N6O3 — CID 64523130

IUPAC2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCc2ncn[nH]2)CC1
InChIInChI=1S/C11H18N6O3/c18-10(19)7-16-3-5-17(6-4-16)11(20)12-2-1-9-13-8-14-15-9/h8H,1-7H2,(H,12,20)(H,18,19)(H,13,14,15)
InChIKeyLRQLLIPFZRPLLX-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.24
Rot. Bonds5

About 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid

2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 64523130) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
PubChem CID64523130
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCc2ncn[nH]2)CC1
InChIInChI=1S/C11H18N6O3/c18-10(19)7-16-3-5-17(6-4-16)11(20)12-2-1-9-13-8-14-15-9/h8H,1-7H2,(H,12,20)(H,18,19)(H,13,14,15)
InChIKeyLRQLLIPFZRPLLX-UHFFFAOYSA-N
XLogP-1.24
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618296
1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
CID 79609464
3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64523324
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 64532366
N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-1-carboxamide
CID 78973043
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
2-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64523521
2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 107856024
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid (CID 64523130) is 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NCCc2ncn[nH]2)CC1.
What is the InChIKey of 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is LRQLLIPFZRPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c18-10(19)7-16-3-5-17(6-4-16)11(20)12-2-1-9-13-8-14-15-9/h8H,1-7H2,(H,12,20)(H,18,19)(H,13,14,15).
What are the key properties of 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid?
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 64523130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).