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

C11H17N3O4S — CID 115392731

IUPAC2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1COCCO1
InChIInChI=1S/C11H17N3O4S/c1-2-3-14-10(8-6-17-4-5-18-8)12-13-11(14)19-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyXEUDIJCYKFCXGC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.95
Rot. Bonds6

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

2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392731) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392731
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1COCCO1
InChIInChI=1S/C11H17N3O4S/c1-2-3-14-10(8-6-17-4-5-18-8)12-13-11(14)19-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyXEUDIJCYKFCXGC-UHFFFAOYSA-N
XLogP0.95
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300815
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[5-(2-methyloxolan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392790
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61279304
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61224839
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60974336
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392731) is 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1C1COCCO1.
What is the InChIKey of 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XEUDIJCYKFCXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-2-3-14-10(8-6-17-4-5-18-8)12-13-11(14)19-7-9(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).