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

C18H16N4O3S — CID 118480084

IUPAC2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C18H16N4O3S/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyDACKUQJMYPTWHM-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.71
Rot. Bonds5

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

2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118480084) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118480084
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C
InChIInChI=1S/C18H16N4O3S/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyDACKUQJMYPTWHM-UHFFFAOYSA-N
XLogP3.71
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118480084) is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C.
What is the InChIKey of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DACKUQJMYPTWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 368.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118480084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).