2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid

C9H13N3O2S — CID 63100140

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCn1cnnc1SC1CCCC1C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-12-5-10-11-9(12)15-7-4-2-3-6(7)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyQWKORMCXWJOPRG-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.16
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid (PubChem CID 63100140) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
PubChem CID63100140
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCn1cnnc1SC1CCCC1C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-12-5-10-11-9(12)15-7-4-2-3-6(7)8(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyQWKORMCXWJOPRG-UHFFFAOYSA-N
XLogP1.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid (CID 63100140) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid is Cn1cnnc1SC1CCCC1C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The InChIKey is QWKORMCXWJOPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-12-5-10-11-9(12)15-7-4-2-3-6(7)8(13)14/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 63100140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).