N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C16H12FN5O3S — CID 8869273

IUPACN-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESO=C(NCc1ccccc1F)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C16H12FN5O3S/c17-13-4-2-1-3-10(13)8-18-15(23)12-7-11(22(24)25)5-6-14(12)26-16-19-9-20-21-16/h1-7,9H,8H2,(H,18,23)(H,19,20,21)
InChIKeyDEBAVVLCUNUXJN-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.93
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 8869273) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
PubChem CID8869273
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC NameN-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESO=C(NCc1ccccc1F)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C16H12FN5O3S/c17-13-4-2-1-3-10(13)8-18-15(23)12-7-11(22(24)25)5-6-14(12)26-16-19-9-20-21-16/h1-7,9H,8H2,(H,18,23)(H,19,20,21)
InChIKeyDEBAVVLCUNUXJN-UHFFFAOYSA-N
XLogP2.93
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 8869273) is N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is O=C(NCc1ccccc1F)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The InChIKey is DEBAVVLCUNUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c17-13-4-2-1-3-10(13)8-18-15(23)12-7-11(22(24)25)5-6-14(12)26-16-19-9-20-21-16/h1-7,9H,8H2,(H,18,23)(H,19,20,21).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 373.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 8869273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).