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

C13H19N5O2S — CID 115392678

IUPAC2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2CC)n(CC)n1
InChIInChI=1S/C13H19N5O2S/c1-4-9-7-10(18(6-3)16-9)12-14-15-13(17(12)5-2)21-8-11(19)20/h7H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyJUOQCMNNZHOUNX-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.92
Rot. Bonds7

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

2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392678) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392678
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2CC)n(CC)n1
InChIInChI=1S/C13H19N5O2S/c1-4-9-7-10(18(6-3)16-9)12-14-15-13(17(12)5-2)21-8-11(19)20/h7H,4-6,8H2,1-3H3,(H,19,20)
InChIKeyJUOQCMNNZHOUNX-UHFFFAOYSA-N
XLogP1.92
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392979
2-[[4-ethyl-5-(3-methylimidazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103511208
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
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-[[4-ethyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392511
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-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[[4-ethyl-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 653859
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392678) is 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1cc(-c2nnc(SCC(=O)O)n2CC)n(CC)n1.
What is the InChIKey of 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JUOQCMNNZHOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-9-7-10(18(6-3)16-9)12-14-15-13(17(12)5-2)21-8-11(19)20/h7H,4-6,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).