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

C13H24N4O2S — CID 61437299

IUPAC2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(CC)CN(CC)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C13H24N4O2S/c1-5-10(6-2)8-17(7-3)12-14-15-13(16(12)4)20-9-11(18)19/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyGJGPFLJTHLPFKH-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.25
Rot. Bonds9

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

2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61437299) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61437299
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(CC)CN(CC)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C13H24N4O2S/c1-5-10(6-2)8-17(7-3)12-14-15-13(16(12)4)20-9-11(18)19/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyGJGPFLJTHLPFKH-UHFFFAOYSA-N
XLogP2.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[ethyl(2,2,2-trifluoroethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55008933
2-[[5-[butan-2-yl(methyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645984
2-[[4-methyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646055
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[4-ethyl-5-[ethyl(propan-2-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646012
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
5-(diethylamino)-4-methyl-1,2,4-triazole-3-carboxylic acid
CID 28813724
2-[[5-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645956
2-[[4-methyl-5-[methyl-(3-methylcyclohexyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61446734
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61437299) is 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(CC)CN(CC)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GJGPFLJTHLPFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-5-10(6-2)8-17(7-3)12-14-15-13(16(12)4)20-9-11(18)19/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 300.43 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[ethyl(2-ethylbutyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).