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

C12H19N3O4S2 — CID 62131091

IUPAC2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S2/c1-8(2)11-13-14-12(20-6-10(16)17)15(11)5-9-3-4-21(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZHPZMXOQIKHRSC-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.01
Rot. Bonds6

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

2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62131091) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62131091
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S2/c1-8(2)11-13-14-12(20-6-10(16)17)15(11)5-9-3-4-21(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZHPZMXOQIKHRSC-UHFFFAOYSA-N
XLogP1.01
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-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-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107414219
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[1-[(1,1-dioxothiolan-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 55039624
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62131091) is 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZHPZMXOQIKHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8(2)11-13-14-12(20-6-10(16)17)15(11)5-9-3-4-21(18,19)7-9/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 333.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62131091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).