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

C10H17N5O2S — CID 43645849

IUPAC2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(c2nnc(SCC(=O)O)n2C)CC1
InChIInChI=1S/C10H17N5O2S/c1-13-3-5-15(6-4-13)9-11-12-10(14(9)2)18-7-8(16)17/h3-7H2,1-2H3,(H,16,17)
InChIKeyWCHNDLAWOVCUCW-UHFFFAOYSA-N
MW271.35 g/mol
LogP-0.26
Rot. Bonds4

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

2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43645849) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43645849
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(c2nnc(SCC(=O)O)n2C)CC1
InChIInChI=1S/C10H17N5O2S/c1-13-3-5-15(6-4-13)9-11-12-10(14(9)2)18-7-8(16)17/h3-7H2,1-2H3,(H,16,17)
InChIKeyWCHNDLAWOVCUCW-UHFFFAOYSA-N
XLogP-0.26
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43645927
2-[[4-methyl-5-(1-oxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54977069
2-[[5-(4,4-diethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63159326
2-[[5-(3-ethylpiperidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645781
2-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63165034
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63217818
2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024431
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[[5-(6-fluoro-2,3-dihydroindol-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103501289
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017943
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43645849) is 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCN(c2nnc(SCC(=O)O)n2C)CC1.
What is the InChIKey of 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WCHNDLAWOVCUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-13-3-5-15(6-4-13)9-11-12-10(14(9)2)18-7-8(16)17/h3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.35 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43645849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).