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

C11H20N6O2S — CID 64573073

IUPAC2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(C)C(Cn2c(N)nnc2SCC(=O)O)C1
InChIInChI=1S/C11H20N6O2S/c1-15-3-4-16(2)8(5-15)6-17-10(12)13-14-11(17)20-7-9(18)19/h8H,3-7H2,1-2H3,(H2,12,13)(H,18,19)
InChIKeyCFHAEYODJMLIQC-UHFFFAOYSA-N
MW300.39 g/mol
LogP-0.72
Rot. Bonds5

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

2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573073) has the molecular formula C11H20N6O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573073
Molecular FormulaC11H20N6O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(C)C(Cn2c(N)nnc2SCC(=O)O)C1
InChIInChI=1S/C11H20N6O2S/c1-15-3-4-16(2)8(5-15)6-17-10(12)13-14-11(17)20-7-9(18)19/h8H,3-7H2,1-2H3,(H2,12,13)(H,18,19)
InChIKeyCFHAEYODJMLIQC-UHFFFAOYSA-N
XLogP-0.72
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620
2-[[5-amino-4-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114401293
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107298393
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024431
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-ethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60855449
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572002
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573073) is 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCN(C)C(Cn2c(N)nnc2SCC(=O)O)C1.
What is the InChIKey of 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CFHAEYODJMLIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2S/c1-15-3-4-16(2)8(5-15)6-17-10(12)13-14-11(17)20-7-9(18)19/h8H,3-7H2,1-2H3,(H2,12,13)(H,18,19).
What are the key properties of 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.39 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).