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

C10H13N5O2S — CID 103511208

IUPAC2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cncn1C
InChIInChI=1S/C10H13N5O2S/c1-3-15-9(7-4-11-6-14(7)2)12-13-10(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyLFGFPEPJFBAPLC-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.88
Rot. Bonds5

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

2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103511208) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103511208
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1cncn1C
InChIInChI=1S/C10H13N5O2S/c1-3-15-9(7-4-11-6-14(7)2)12-13-10(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyLFGFPEPJFBAPLC-UHFFFAOYSA-N
XLogP0.88
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392678
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[[4-ethyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392511
2-[[5-(2,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392456
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-[[5-(3-bromo-5-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107939444
2-[[5-(4-chloro-3-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107989338
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[4-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392753
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102810809

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103511208) is 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1cncn1C.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LFGFPEPJFBAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-3-15-9(7-4-11-6-14(7)2)12-13-10(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).