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

C10H18N4O2S — CID 43645984

IUPAC2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)N(C)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H18N4O2S/c1-5-7(2)13(3)9-11-12-10(14(9)4)17-6-8(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyMFHOPQTVTASQJO-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.23
Rot. Bonds6

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

2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43645984) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43645984
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)N(C)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H18N4O2S/c1-5-7(2)13(3)9-11-12-10(14(9)4)17-6-8(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyMFHOPQTVTASQJO-UHFFFAOYSA-N
XLogP1.23
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61437299
2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55008933
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61446734
2-[[4-ethyl-5-[ethyl(propan-2-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646012
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[[4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645786
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43645984) is 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)N(C)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MFHOPQTVTASQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-5-7(2)13(3)9-11-12-10(14(9)4)17-6-8(15)16/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 258.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43645984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).