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

C12H19N3O3S — CID 115392790

IUPAC2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1(C)CCCO1
InChIInChI=1S/C12H19N3O3S/c1-3-6-15-10(12(2)5-4-7-18-12)13-14-11(15)19-8-9(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyZLFJQLOEZSPFLY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.89
Rot. Bonds6

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

2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392790) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392790
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1(C)CCCO1
InChIInChI=1S/C12H19N3O3S/c1-3-6-15-10(12(2)5-4-7-18-12)13-14-11(15)19-8-9(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyZLFJQLOEZSPFLY-UHFFFAOYSA-N
XLogP1.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391991
2-[[4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827820
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827753
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392731
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61224839
2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392809
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-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392790) is 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1C1(C)CCCO1.
What is the InChIKey of 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZLFJQLOEZSPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-6-15-10(12(2)5-4-7-18-12)13-14-11(15)19-8-9(16)17/h3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).