2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid

C11H17N3O2S — CID 83173952

IUPAC2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-9(12-7-13-14)6-11(10(15)16)4-3-5-17-11/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGMCYNQNWQBUDJV-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.75
Rot. Bonds4

About 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid

2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid (PubChem CID 83173952) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
PubChem CID83173952
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1(C(=O)O)CCCS1
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-9(12-7-13-14)6-11(10(15)16)4-3-5-17-11/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGMCYNQNWQBUDJV-UHFFFAOYSA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 65601385
2-(1,1-Dioxothiolan-3-yl)-3-(2-ethyl-1,2,4-triazol-3-yl)propanoic acid
CID 65610487
2-(1,1-Dioxothiolan-3-yl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 65610488
2-(1,1-Dioxothiolan-3-yl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 65610489
2-(1,1-Dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propanoic acid
CID 65610680
2-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
CID 65610681
4-Methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 65610682
4-Methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentanoic acid
CID 65610881
4-Methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 65610882
2-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 65611083
2-[(2-Propan-2-yl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 65611084
2-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]pentanoic acid
CID 65611284

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid (CID 83173952) is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid is CC(C)n1ncnc1CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid?
The InChIKey is GMCYNQNWQBUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(2)14-9(12-7-13-14)6-11(10(15)16)4-3-5-17-11/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid?
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83173952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).