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

C13H23N5O2S — CID 105416160

IUPAC2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(CC1(N(C)C)CCC1)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C13H23N5O2S/c1-16(2)13(6-5-7-13)9-17(3)11-14-15-12(18(11)4)21-8-10(19)20/h5-9H2,1-4H3,(H,19,20)
InChIKeyRLNKHKFZQQWBGD-UHFFFAOYSA-N
MW313.43 g/mol
LogP0.91
Rot. Bonds7

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

2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 105416160) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID105416160
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(CC1(N(C)C)CCC1)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C13H23N5O2S/c1-16(2)13(6-5-7-13)9-17(3)11-14-15-12(18(11)4)21-8-10(19)20/h5-9H2,1-4H3,(H,19,20)
InChIKeyRLNKHKFZQQWBGD-UHFFFAOYSA-N
XLogP0.91
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646055
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645984
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419253
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61446734
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645786
2-[[5-(2,2-dimethylpyrrolidin-1-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63217818
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61437299
2-[[4-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645849

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 105416160) is 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(CC1(N(C)C)CCC1)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RLNKHKFZQQWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-16(2)13(6-5-7-13)9-17(3)11-14-15-12(18(11)4)21-8-10(19)20/h5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.43 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 105416160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).