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

C12H16N4O2S2 — CID 63240226

IUPAC2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1nc(C)cs1
InChIInChI=1S/C12H16N4O2S2/c1-3-9-14-15-12(20-7-11(17)18)16(9)5-4-10-13-8(2)6-19-10/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyVQEKVXCMYAPHDB-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.02
Rot. Bonds7

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

2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63240226) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63240226
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1CCc1nc(C)cs1
InChIInChI=1S/C12H16N4O2S2/c1-3-9-14-15-12(20-7-11(17)18)16(9)5-4-10-13-8(2)6-19-10/h6H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyVQEKVXCMYAPHDB-UHFFFAOYSA-N
XLogP2.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757732
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-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114128149
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107
2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336812
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896373

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63240226) is 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1CCc1nc(C)cs1.
What is the InChIKey of 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VQEKVXCMYAPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-3-9-14-15-12(20-7-11(17)18)16(9)5-4-10-13-8(2)6-19-10/h6H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63240226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).