2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H12N4O3S — CID 106374584

IUPAC2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cnc(Cn2cnnc2SCC(=O)O)o1
InChIInChI=1S/C10H12N4O3S/c1-2-7-3-11-8(17-7)4-14-6-12-13-10(14)18-5-9(15)16/h3,6H,2,4-5H2,1H3,(H,15,16)
InChIKeyZOJWTBPZSFXURK-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.05
Rot. Bonds6

About 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106374584) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106374584
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cnc(Cn2cnnc2SCC(=O)O)o1
InChIInChI=1S/C10H12N4O3S/c1-2-7-3-11-8(17-7)4-14-6-12-13-10(14)18-5-9(15)16/h3,6H,2,4-5H2,1H3,(H,15,16)
InChIKeyZOJWTBPZSFXURK-UHFFFAOYSA-N
XLogP1.05
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374593
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007507
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63306275
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
3-(5-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 84653363
2-[[4-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555112
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106374584) is 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1cnc(Cn2cnnc2SCC(=O)O)o1.
What is the InChIKey of 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZOJWTBPZSFXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-2-7-3-11-8(17-7)4-14-6-12-13-10(14)18-5-9(15)16/h3,6H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 268.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106374584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).