2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H19N3O3S — CID 103020870

IUPAC2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1nnc(SCC(=O)O)n1C(C)C
InChIInChI=1S/C11H19N3O3S/c1-7(2)14-9(11(3,4)17-5)12-13-10(14)18-6-8(15)16/h7H,6H2,1-5H3,(H,15,16)
InChIKeyXKRBYVARDOSWRJ-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.92
Rot. Bonds6

About 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103020870) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103020870
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1nnc(SCC(=O)O)n1C(C)C
InChIInChI=1S/C11H19N3O3S/c1-7(2)14-9(11(3,4)17-5)12-13-10(14)18-6-8(15)16/h7H,6H2,1-5H3,(H,15,16)
InChIKeyXKRBYVARDOSWRJ-UHFFFAOYSA-N
XLogP1.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020811
2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-[[4-propan-2-yl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939439
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[[5-[cyclopropyl(methyl)amino]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645994
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391989
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103020870) is 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(C)(C)c1nnc(SCC(=O)O)n1C(C)C.
What is the InChIKey of 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XKRBYVARDOSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)14-9(11(3,4)17-5)12-13-10(14)18-6-8(15)16/h7H,6H2,1-5H3,(H,15,16).
What are the key properties of 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 273.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103020870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).