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

C17H12N6O4S — CID 118478217

IUPAC2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]ncc4c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12N6O4S/c24-15(25)8-28-17-19-16(21-22-17)11-4-10(5-13(6-11)23(26)27)9-1-2-14-12(3-9)7-18-20-14/h1-7H,8H2,(H,18,20)(H,24,25)(H,19,21,22)
InChIKeyGQBSBUHFIKTUKG-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.10
Rot. Bonds6

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

2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478217) has the molecular formula C17H12N6O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478217
Molecular FormulaC17H12N6O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]ncc4c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H12N6O4S/c24-15(25)8-28-17-19-16(21-22-17)11-4-10(5-13(6-11)23(26)27)9-1-2-14-12(3-9)7-18-20-14/h1-7H,8H2,(H,18,20)(H,24,25)(H,19,21,22)
InChIKeyGQBSBUHFIKTUKG-UHFFFAOYSA-N
XLogP3.10
TPSA150.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478217) is 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]ncc4c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GQBSBUHFIKTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O4S/c24-15(25)8-28-17-19-16(21-22-17)11-4-10(5-13(6-11)23(26)27)9-1-2-14-12(3-9)7-18-20-14/h1-7H,8H2,(H,18,20)(H,24,25)(H,19,21,22).
What are the key properties of 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 396.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1H-indazol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).