2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H17N3O3S — CID 63829253

IUPAC2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCCC1
InChIInChI=1S/C11H17N3O3S/c1-11(4-2-3-5-11)7-14-9(17)12-13-10(14)18-6-8(15)16/h2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyXHYFYQQVXGWLDT-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.33
Rot. Bonds5

About 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63829253) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63829253
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCCC1
InChIInChI=1S/C11H17N3O3S/c1-11(4-2-3-5-11)7-14-9(17)12-13-10(14)18-6-8(15)16/h2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyXHYFYQQVXGWLDT-UHFFFAOYSA-N
XLogP1.33
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64687440
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450910
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[4-(oxan-4-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55226060
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114169829
2-[[4-[(1-methylpiperidin-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129791
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114136254
2-[[4-[(1-ethylpiperidin-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63829253) is 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1(Cn2c(SCC(=O)O)n[nH]c2=O)CCCC1.
What is the InChIKey of 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XHYFYQQVXGWLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(4-2-3-5-11)7-14-9(17)12-13-10(14)18-6-8(15)16/h2-7H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63829253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).