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

C22H15N5O3S — CID 146414380

IUPAC2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(-c2ccc3c(c2)[nH]c2ccccc23)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C22H15N5O3S/c28-20(29)11-31-22-24-21(25-26-22)14-7-13(8-15(9-14)27-30)12-5-6-17-16-3-1-2-4-18(16)23-19(17)10-12/h1-10,23H,11H2,(H,28,29)(H,24,25,26)
InChIKeyYJJWRYJPECFNOE-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.35
Rot. Bonds6

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

2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 146414380) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID146414380
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(-c2ccc3c(c2)[nH]c2ccccc23)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C22H15N5O3S/c28-20(29)11-31-22-24-21(25-26-22)14-7-13(8-15(9-14)27-30)12-5-6-17-16-3-1-2-4-18(16)23-19(17)10-12/h1-10,23H,11H2,(H,28,29)(H,24,25,26)
InChIKeyYJJWRYJPECFNOE-UHFFFAOYSA-N
XLogP5.35
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 146414380) is 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=Nc1cc(-c2ccc3c(c2)[nH]c2ccccc23)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YJJWRYJPECFNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c28-20(29)11-31-22-24-21(25-26-22)14-7-13(8-15(9-14)27-30)12-5-6-17-16-3-1-2-4-18(16)23-19(17)10-12/h1-10,23H,11H2,(H,28,29)(H,24,25,26).
What are the key properties of 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 429.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(9H-carbazol-2-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 146414380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).