3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

C9H8FN5O2S — CID 47135967

IUPAC3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C9H8FN5O2S/c1-5-12-13-9(14(5)11)18-8-3-2-6(10)4-7(8)15(16)17/h2-4H,11H2,1H3
InChIKeyWKYPRZFWYPNBGY-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.50
Rot. Bonds3

About 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 47135967) has the molecular formula C9H8FN5O2S and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID47135967
Molecular FormulaC9H8FN5O2S
Molecular Weight269.26 g/mol
Exact Mass269.04
IUPAC Name3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C9H8FN5O2S/c1-5-12-13-9(14(5)11)18-8-3-2-6(10)4-7(8)15(16)17/h2-4H,11H2,1H3
InChIKeyWKYPRZFWYPNBGY-UHFFFAOYSA-N
XLogP1.50
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
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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Related Compounds

3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 47135967) is 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is WKYPRZFWYPNBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O2S/c1-5-12-13-9(14(5)11)18-8-3-2-6(10)4-7(8)15(16)17/h2-4H,11H2,1H3.
What are the key properties of 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 269.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 47135967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).