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

C16H12N4O3S — CID 118479830

IUPAC2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]ccc4c3)o2)n1
InChIInChI=1S/C16H12N4O3S/c21-14(22)8-24-16-18-15(19-20-16)13-4-3-12(23-13)10-1-2-11-9(7-10)5-6-17-11/h1-7,17H,8H2,(H,21,22)(H,18,19,20)
InChIKeyPJJASEGGSHQFHF-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.39
Rot. Bonds5

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

2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479830) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479830
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]ccc4c3)o2)n1
InChIInChI=1S/C16H12N4O3S/c21-14(22)8-24-16-18-15(19-20-16)13-4-3-12(23-13)10-1-2-11-9(7-10)5-6-17-11/h1-7,17H,8H2,(H,21,22)(H,18,19,20)
InChIKeyPJJASEGGSHQFHF-UHFFFAOYSA-N
XLogP3.39
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479830) is 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]ccc4c3)o2)n1.
What is the InChIKey of 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PJJASEGGSHQFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-14(22)8-24-16-18-15(19-20-16)13-4-3-12(23-13)10-1-2-11-9(7-10)5-6-17-11/h1-7,17H,8H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 340.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).