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

C11H14N4O2S2 — CID 114128149

IUPAC2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1Cc1ncc(C)s1
InChIInChI=1S/C11H14N4O2S2/c1-3-8-13-14-11(18-6-10(16)17)15(8)5-9-12-4-7(2)19-9/h4H,3,5-6H2,1-2H3,(H,16,17)
InChIKeyYMCZCOPSNZJFAY-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.83
Rot. Bonds6

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

2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114128149) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114128149
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1Cc1ncc(C)s1
InChIInChI=1S/C11H14N4O2S2/c1-3-8-13-14-11(18-6-10(16)17)15(8)5-9-12-4-7(2)19-9/h4H,3,5-6H2,1-2H3,(H,16,17)
InChIKeyYMCZCOPSNZJFAY-UHFFFAOYSA-N
XLogP1.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-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-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114128574
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-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[5-ethyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80689371
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757732
2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114128149) is 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1Cc1ncc(C)s1.
What is the InChIKey of 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YMCZCOPSNZJFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-3-8-13-14-11(18-6-10(16)17)15(8)5-9-12-4-7(2)19-9/h4H,3,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114128149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).