2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H18N4O3S — CID 82949569

IUPAC2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CN(C)C)n1c(CO)nnc1SCC(=O)O
InChIInChI=1S/C10H18N4O3S/c1-7(4-13(2)3)14-8(5-15)11-12-10(14)18-6-9(16)17/h7,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyFBAMURAWXNPUJK-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.07
Rot. Bonds7

About 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 82949569) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID82949569
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CN(C)C)n1c(CO)nnc1SCC(=O)O
InChIInChI=1S/C10H18N4O3S/c1-7(4-13(2)3)14-8(5-15)11-12-10(14)18-6-9(16)17/h7,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyFBAMURAWXNPUJK-UHFFFAOYSA-N
XLogP0.07
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-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-[[4-[1-(dimethylamino)propan-2-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82950730
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[1-[1-(dimethylamino)-3-methylbutan-2-yl]tetrazol-5-yl]sulfanylacetic acid
CID 54958499
2-[[4-(3-methylpentan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61463729
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 82949569) is 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(CN(C)C)n1c(CO)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FBAMURAWXNPUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-7(4-13(2)3)14-8(5-15)11-12-10(14)18-6-9(16)17/h7,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 274.35 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82949569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).