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

C9H13N3O3S — CID 62897481

IUPAC2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C1CC1)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-5(6-2-3-6)12-8(15)10-11-9(12)16-4-7(13)14/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14)
InChIKeySTFUWHOTEIWMSJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.72
Rot. Bonds5

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

2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62897481) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62897481
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C1CC1)n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H13N3O3S/c1-5(6-2-3-6)12-8(15)10-11-9(12)16-4-7(13)14/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14)
InChIKeySTFUWHOTEIWMSJ-UHFFFAOYSA-N
XLogP0.72
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896185
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069
2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-[[4-[1-(2-methylphenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896003
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[4-chloro-1-(1-cyclopropylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836698
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[1-(1-cyclopropylethyl)-5-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 43661385
2-[1-(1-cyclopentylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343968

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62897481) is 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C1CC1)n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is STFUWHOTEIWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(6-2-3-6)12-8(15)10-11-9(12)16-4-7(13)14/h5-6H,2-4H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62897481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).