3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole

C11H11FN4O2S — CID 30295976

IUPAC3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H11FN4O2S/c1-6(2)10-13-11(15-14-10)19-9-4-3-7(12)5-8(9)16(17)18/h3-6H,1-2H3,(H,13,14,15)
InChIKeyAXZCAWHQQHFBJI-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.13
Rot. Bonds4

About 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole

3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 30295976) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID30295976
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H11FN4O2S/c1-6(2)10-13-11(15-14-10)19-9-4-3-7(12)5-8(9)16(17)18/h3-6H,1-2H3,(H,13,14,15)
InChIKeyAXZCAWHQQHFBJI-UHFFFAOYSA-N
XLogP3.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
(1R)-1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 78951688
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4050698
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
CID 24750202

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole (CID 30295976) is 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is AXZCAWHQQHFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-6(2)10-13-11(15-14-10)19-9-4-3-7(12)5-8(9)16(17)18/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 282.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 30295976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).