2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine

C18H10ClFN6O2S — CID 133467796

IUPAC2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc1
InChIInChI=1S/C18H10ClFN6O2S/c19-13-6-2-1-5-12(13)16-23-24-18(25(16)15-8-4-3-7-14(15)20)29-17-21-9-11(10-22-17)26(27)28/h1-10H
InChIKeyHSIZQMITDRWCJU-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.58
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine (PubChem CID 133467796) has the molecular formula C18H10ClFN6O2S and a molecular weight of 428.84 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
PubChem CID133467796
Molecular FormulaC18H10ClFN6O2S
Molecular Weight428.84 g/mol
Exact Mass428.03
IUPAC Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc1
InChIInChI=1S/C18H10ClFN6O2S/c19-13-6-2-1-5-12(13)16-23-24-18(25(16)15-8-4-3-7-14(15)20)29-17-21-9-11(10-22-17)26(27)28/h1-10H
InChIKeyHSIZQMITDRWCJU-UHFFFAOYSA-N
XLogP4.58
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
2-[1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 45355310
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
CID 133467834
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 42798922
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16504157
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine (CID 133467796) is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine is O=[N+]([O-])c1cnc(Sc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?
The InChIKey is HSIZQMITDRWCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN6O2S/c19-13-6-2-1-5-12(13)16-23-24-18(25(16)15-8-4-3-7-14(15)20)29-17-21-9-11(10-22-17)26(27)28/h1-10H.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine?
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine has a molecular weight of 428.84 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 133467796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).