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

C9H16N4O2S — CID 43646055

IUPAC2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCN(C)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C9H16N4O2S/c1-4-5-12(2)8-10-11-9(13(8)3)16-6-7(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyMAQYXVJAOZHBSY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.84
Rot. Bonds6

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

2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43646055) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43646055
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCN(C)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C9H16N4O2S/c1-4-5-12(2)8-10-11-9(13(8)3)16-6-7(14)15/h4-6H2,1-3H3,(H,14,15)
InChIKeyMAQYXVJAOZHBSY-UHFFFAOYSA-N
XLogP0.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645984
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160
2-[[4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645786
2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61437299
2-[[4-ethyl-5-[methyl(2-methylsulfanylethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112663357
2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55008933
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61446734
2-[[4-ethyl-5-[methyl(2-methylpropyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646028
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43646055) is 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCN(C)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MAQYXVJAOZHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-4-5-12(2)8-10-11-9(13(8)3)16-6-7(14)15/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 244.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43646055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).