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

C10H15N3O3S — CID 64687440

IUPAC2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(n2c(SCC(=O)O)n[nH]c2=O)CCCC1
InChIInChI=1S/C10H15N3O3S/c1-10(4-2-3-5-10)13-8(16)11-12-9(13)17-6-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeySKOHYFSMHSNXCA-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.04
Rot. Bonds4

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

2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64687440) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64687440
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(n2c(SCC(=O)O)n[nH]c2=O)CCCC1
InChIInChI=1S/C10H15N3O3S/c1-10(4-2-3-5-10)13-8(16)11-12-9(13)17-6-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeySKOHYFSMHSNXCA-UHFFFAOYSA-N
XLogP1.04
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64687440) is 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1(n2c(SCC(=O)O)n[nH]c2=O)CCCC1.
What is the InChIKey of 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SKOHYFSMHSNXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-10(4-2-3-5-10)13-8(16)11-12-9(13)17-6-7(14)15/h2-6H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64687440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).