2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine

C15H12FN5O2S — CID 133427063

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C15H12FN5O2S/c1-9-7-10(21(22)23)8-17-14(9)24-15-19-18-13(20(15)2)11-5-3-4-6-12(11)16/h3-8H,1-2H3
InChIKeyGBDHFCRMXYDABD-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.38
Rot. Bonds4

About 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine (PubChem CID 133427063) has the molecular formula C15H12FN5O2S and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine
PubChem CID133427063
Molecular FormulaC15H12FN5O2S
Molecular Weight345.36 g/mol
Exact Mass345.07
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C15H12FN5O2S/c1-9-7-10(21(22)23)8-17-14(9)24-15-19-18-13(20(15)2)11-5-3-4-6-12(11)16/h3-8H,1-2H3
InChIKeyGBDHFCRMXYDABD-UHFFFAOYSA-N
XLogP3.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine (CID 133427063) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine is Cc1cc([N+](=O)[O-])cnc1Sc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine?
The InChIKey is GBDHFCRMXYDABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2S/c1-9-7-10(21(22)23)8-17-14(9)24-15-19-18-13(20(15)2)11-5-3-4-6-12(11)16/h3-8H,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine has a molecular weight of 345.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-5-nitropyridine is sourced from PubChem (CID 133427063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).