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

C20H16N4O3S — CID 118480043

IUPAC2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1N=C(c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)NN1
InChIInChI=1S/C20H16N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-13-12-3-1-2-4-14(12)21-15(13)9-11/h1-9,20-21,24H,10H2,(H,22,23)(H,25,26)
InChIKeyPIVPWCMQWZAUTM-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.54
Rot. Bonds5

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

2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118480043) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118480043
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1N=C(c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)NN1
InChIInChI=1S/C20H16N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-13-12-3-1-2-4-14(12)21-15(13)9-11/h1-9,20-21,24H,10H2,(H,22,23)(H,25,26)
InChIKeyPIVPWCMQWZAUTM-UHFFFAOYSA-N
XLogP3.54
TPSA102.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118480043) is 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSC1N=C(c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)NN1.
What is the InChIKey of 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PIVPWCMQWZAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-18(26)10-28-20-22-19(23-24-20)17-8-7-16(27-17)11-5-6-13-12-3-1-2-4-14(12)21-15(13)9-11/h1-9,20-21,24H,10H2,(H,22,23)(H,25,26).
What are the key properties of 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118480043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).