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

C20H14N4O3S — CID 118479878

IUPAC2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1
InChIInChI=1S/C20H14N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)21-15/h1-9,21H,10H2,(H,25,26)(H,22,23,24)
InChIKeyFWWPXGQSWBWBDM-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.54
Rot. Bonds5

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

2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479878) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479878
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1
InChIInChI=1S/C20H14N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)21-15/h1-9,21H,10H2,(H,25,26)(H,22,23,24)
InChIKeyFWWPXGQSWBWBDM-UHFFFAOYSA-N
XLogP4.54
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479878) is 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1.
What is the InChIKey of 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FWWPXGQSWBWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)21-15/h1-9,21H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 390.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).