2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H18N6O4S — CID 123658878

About 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123658878) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 123658878
• Molecular Formula: C20H18N6O4S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.11
• IUPAC Name: 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CNc1cc2c(C)c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)ccc2[nH]1
• InChI: InChI=1S/C20H18N6O4S/c1-10-14(3-4-16-15(10)8-17(21-2)22-16)11-5-12(7-13(6-11)26(29)30)19-23-20(25-24-19)31-9-18(27)28/h3-8,21-22H,9H2,1-2H3,(H,27,28)(H,23,24,25)
• InChIKey: UMWWTBURZWWRBS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 149.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123658878) is 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CNc1cc2c(C)c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)ccc2[nH]1.

What is the InChIKey of 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is UMWWTBURZWWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-10-14(3-4-16-15(10)8-17(21-2)22-16)11-5-12(7-13(6-11)26(29)30)19-23-20(25-24-19)31-9-18(27)28/h3-8,21-22H,9H2,1-2H3,(H,27,28)(H,23,24,25).

What are the key properties of 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 438.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-methyl-2-(methylamino)-1H-indol-5-yl]-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123658878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).