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

C19H15N5O4S — CID 118478214

IUPAC2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)cccc21
InChIInChI=1S/C19H15N5O4S/c1-23-6-5-15-14(3-2-4-16(15)23)11-7-12(9-13(8-11)24(27)28)18-20-19(22-21-18)29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyUZLSTRFBDFKLNC-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.72
Rot. Bonds6

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

2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478214) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478214
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)cccc21
InChIInChI=1S/C19H15N5O4S/c1-23-6-5-15-14(3-2-4-16(15)23)11-7-12(9-13(8-11)24(27)28)18-20-19(22-21-18)29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyUZLSTRFBDFKLNC-UHFFFAOYSA-N
XLogP3.72
TPSA126.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478214) is 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1ccc2c(-c3cc(-c4nc(SCC(=O)O)n[nH]4)cc([N+](=O)[O-])c3)cccc21.
What is the InChIKey of 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UZLSTRFBDFKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-23-6-5-15-14(3-2-4-16(15)23)11-7-12(9-13(8-11)24(27)28)18-20-19(22-21-18)29-10-17(25)26/h2-9H,10H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 409.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1-methylindol-4-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).