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

C17H14N4O3S — CID 118479906

IUPAC2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc21
InChIInChI=1S/C17H14N4O3S/c1-21-7-6-10-8-11(2-3-12(10)21)13-4-5-14(24-13)16-18-17(20-19-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyDMLLZXJMGFYZKE-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.40
Rot. Bonds5

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

2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479906) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479906
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc21
InChIInChI=1S/C17H14N4O3S/c1-21-7-6-10-8-11(2-3-12(10)21)13-4-5-14(24-13)16-18-17(20-19-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyDMLLZXJMGFYZKE-UHFFFAOYSA-N
XLogP3.40
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479906) is 2-[[5-[5-(1-methylindol-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-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1ccc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc21.
What is the InChIKey of 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DMLLZXJMGFYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-21-7-6-10-8-11(2-3-12(10)21)13-4-5-14(24-13)16-18-17(20-19-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(1-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 354.39 g/mol, XLogP of 3.40, 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-methylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).