2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C12H20N4O2S — CID 29075338

IUPAC2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC[NH+](C)CCCn1c(SCC(=O)[O-])nnc1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-15(2)6-3-7-16-11(9-4-5-9)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyWBHZHZTUZGNENP-UHFFFAOYSA-N
MW284.38 g/mol
LogP-1.47
Rot. Bonds8

About 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 29075338) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID29075338
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC[NH+](C)CCCn1c(SCC(=O)[O-])nnc1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-15(2)6-3-7-16-11(9-4-5-9)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyWBHZHZTUZGNENP-UHFFFAOYSA-N
XLogP-1.47
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[1-[3-(dimethylazaniumyl)propyl]imidazol-2-yl]sulfanylacetate
CID 29063781
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115990749
N'-acetyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9378122
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 78811886
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78811885
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936021
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 29075338) is 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is C[NH+](C)CCCn1c(SCC(=O)[O-])nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WBHZHZTUZGNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15(2)6-3-7-16-11(9-4-5-9)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 284.38 g/mol, XLogP of -1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 29075338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).