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

C10H7FN4O4S — CID 60876015

IUPAC2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H7FN4O4S/c11-5-1-2-7(15(18)19)6(3-5)9-12-10(14-13-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,12,13,14)
InChIKeySJHBYCXEEVXCLB-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.70
Rot. Bonds5

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

2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 60876015) has the molecular formula C10H7FN4O4S and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID60876015
Molecular FormulaC10H7FN4O4S
Molecular Weight298.26 g/mol
Exact Mass298.02
IUPAC Name2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H7FN4O4S/c11-5-1-2-7(15(18)19)6(3-5)9-12-10(14-13-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,12,13,14)
InChIKeySJHBYCXEEVXCLB-UHFFFAOYSA-N
XLogP1.70
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757966
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664
2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid
CID 71554787
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
2-[[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2326128
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
2-[4-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-nitrophenyl]pyrazol-1-yl]acetic acid
CID 118478261
2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480096
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 60876015) is 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SJHBYCXEEVXCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O4S/c11-5-1-2-7(15(18)19)6(3-5)9-12-10(14-13-9)20-4-8(16)17/h1-3H,4H2,(H,16,17)(H,12,13,14).
What are the key properties of 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoro-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 60876015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).