1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid

C12H16N6O2S — CID 29082664

IUPAC1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CCN(c3nccs3)CC2)nn1
InChIInChI=1S/C12H16N6O2S/c19-11(20)10-9-18(15-14-10)7-4-16-2-5-17(6-3-16)12-13-1-8-21-12/h1,8-9H,2-7H2,(H,19,20)
InChIKeyLNHXZHVRGQAAHB-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.25
Rot. Bonds5

About 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid

1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid (PubChem CID 29082664) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
PubChem CID29082664
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CCN(c3nccs3)CC2)nn1
InChIInChI=1S/C12H16N6O2S/c19-11(20)10-9-18(15-14-10)7-4-16-2-5-17(6-3-16)12-13-1-8-21-12/h1,8-9H,2-7H2,(H,19,20)
InChIKeyLNHXZHVRGQAAHB-UHFFFAOYSA-N
XLogP0.25
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
CID 88596257
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63608693
2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
CID 63068067
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 66456547
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid (CID 29082664) is 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN2CCN(c3nccs3)CC2)nn1.
What is the InChIKey of 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The InChIKey is LNHXZHVRGQAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c19-11(20)10-9-18(15-14-10)7-4-16-2-5-17(6-3-16)12-13-1-8-21-12/h1,8-9H,2-7H2,(H,19,20).
What are the key properties of 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).