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

C12H20N4O3S — CID 105419251

IUPAC2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)C1(Cn2c(CO)nnc2SCC(=O)O)CCC1
InChIInChI=1S/C12H20N4O3S/c1-15(2)12(4-3-5-12)8-16-9(6-17)13-14-11(16)20-7-10(18)19/h17H,3-8H2,1-2H3,(H,18,19)
InChIKeyJPSBXXPRXRLUCN-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.43
Rot. Bonds7

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

2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 105419251) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID105419251
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)C1(Cn2c(CO)nnc2SCC(=O)O)CCC1
InChIInChI=1S/C12H20N4O3S/c1-15(2)12(4-3-5-12)8-16-9(6-17)13-14-11(16)20-7-10(18)19/h17H,3-8H2,1-2H3,(H,18,19)
InChIKeyJPSBXXPRXRLUCN-UHFFFAOYSA-N
XLogP0.43
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-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)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419253
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106217007
2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82949569
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[[5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103557113
2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82874057
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114184701
2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 105419251) is 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)C1(Cn2c(CO)nnc2SCC(=O)O)CCC1.
What is the InChIKey of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JPSBXXPRXRLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-15(2)12(4-3-5-12)8-16-9(6-17)13-14-11(16)20-7-10(18)19/h17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.43, 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)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 105419251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).