2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H16N6O2S — CID 83024431

IUPAC2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(n2c(N)nnc2SCC(=O)O)CC1
InChIInChI=1S/C9H16N6O2S/c1-13-2-4-14(5-3-13)15-8(10)11-12-9(15)18-6-7(16)17/h2-6H2,1H3,(H2,10,11)(H,16,17)
InChIKeyKVGPHANLNLUDEB-UHFFFAOYSA-N
MW272.33 g/mol
LogP-1.08
Rot. Bonds4

About 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83024431) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83024431
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(n2c(N)nnc2SCC(=O)O)CC1
InChIInChI=1S/C9H16N6O2S/c1-13-2-4-14(5-3-13)15-8(10)11-12-9(15)18-6-7(16)17/h2-6H2,1H3,(H2,10,11)(H,16,17)
InChIKeyKVGPHANLNLUDEB-UHFFFAOYSA-N
XLogP-1.08
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 83024432
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017943
2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645849
2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573073
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64920712
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573919

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83024431) is 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCN(n2c(N)nnc2SCC(=O)O)CC1.
What is the InChIKey of 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KVGPHANLNLUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-13-2-4-14(5-3-13)15-8(10)11-12-9(15)18-6-7(16)17/h2-6H2,1H3,(H2,10,11)(H,16,17).
What are the key properties of 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 272.33 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83024431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).