2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H13N5O3S — CID 118478213

IUPAC2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(-c2ccc3cc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C18H13N5O3S/c24-16(25)9-27-18-20-17(21-22-18)13-5-12(6-14(7-13)23-26)11-2-1-10-3-4-19-15(10)8-11/h1-8,19H,9H2,(H,24,25)(H,20,21,22)
InChIKeyUHYIZYIXBDGHNF-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.19
Rot. Bonds6

About 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478213) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478213
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=Nc1cc(-c2ccc3cc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C18H13N5O3S/c24-16(25)9-27-18-20-17(21-22-18)13-5-12(6-14(7-13)23-26)11-2-1-10-3-4-19-15(10)8-11/h1-8,19H,9H2,(H,24,25)(H,20,21,22)
InChIKeyUHYIZYIXBDGHNF-UHFFFAOYSA-N
XLogP4.19
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478213) is 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=Nc1cc(-c2ccc3cc[nH]c3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UHYIZYIXBDGHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-16(25)9-27-18-20-17(21-22-18)13-5-12(6-14(7-13)23-26)11-2-1-10-3-4-19-15(10)8-11/h1-8,19H,9H2,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 379.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1H-indol-6-yl)-5-nitrosophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).