2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H16N4O3S — CID 118479848

IUPAC2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(Cn3c4ccccc4c4ccccc43)o2)n1
InChIInChI=1S/C21H16N4O3S/c26-19(27)12-29-21-22-20(23-24-21)18-10-9-13(28-18)11-25-16-7-3-1-5-14(16)15-6-2-4-8-17(15)25/h1-10H,11-12H2,(H,26,27)(H,22,23,24)
InChIKeyIVMLATYVPYRMDL-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.40
Rot. Bonds6

About 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479848) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479848
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(Cn3c4ccccc4c4ccccc43)o2)n1
InChIInChI=1S/C21H16N4O3S/c26-19(27)12-29-21-22-20(23-24-21)18-10-9-13(28-18)11-25-16-7-3-1-5-14(16)15-6-2-4-8-17(15)25/h1-10H,11-12H2,(H,26,27)(H,22,23,24)
InChIKeyIVMLATYVPYRMDL-UHFFFAOYSA-N
XLogP4.40
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479848) is 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(Cn3c4ccccc4c4ccccc43)o2)n1.
What is the InChIKey of 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IVMLATYVPYRMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-19(27)12-29-21-22-20(23-24-21)18-10-9-13(28-18)11-25-16-7-3-1-5-14(16)15-6-2-4-8-17(15)25/h1-10H,11-12H2,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 404.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(carbazol-9-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).