2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H13N5O3S — CID 118479824

IUPAC2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1-c1ccc(-c2nc(SCC(=O)O)n[nH]2)o1
InChIInChI=1S/C13H13N5O3S/c1-7-8(5-18(2)17-7)9-3-4-10(21-9)12-14-13(16-15-12)22-6-11(19)20/h3-5H,6H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyGNTXZCLDVTXCJW-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.95
Rot. Bonds5

About 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479824) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479824
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1-c1ccc(-c2nc(SCC(=O)O)n[nH]2)o1
InChIInChI=1S/C13H13N5O3S/c1-7-8(5-18(2)17-7)9-3-4-10(21-9)12-14-13(16-15-12)22-6-11(19)20/h3-5H,6H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyGNTXZCLDVTXCJW-UHFFFAOYSA-N
XLogP1.95
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479824) is 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nn(C)cc1-c1ccc(-c2nc(SCC(=O)O)n[nH]2)o1.
What is the InChIKey of 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GNTXZCLDVTXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-7-8(5-18(2)17-7)9-3-4-10(21-9)12-14-13(16-15-12)22-6-11(19)20/h3-5H,6H2,1-2H3,(H,19,20)(H,14,15,16).
What are the key properties of 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(1,3-dimethylpyrazol-4-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).