5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C10H10FN5O2S — CID 47293778

IUPAC5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN5O2S/c1-15-9(12)13-14-10(15)19-5-6-4-7(11)2-3-8(6)16(17)18/h2-4H,5H2,1H3,(H2,12,13)
InChIKeyXFKWSSBNJCLVGU-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.74
Rot. Bonds4

About 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 47293778) has the molecular formula C10H10FN5O2S and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID47293778
Molecular FormulaC10H10FN5O2S
Molecular Weight283.29 g/mol
Exact Mass283.05
IUPAC Name5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN5O2S/c1-15-9(12)13-14-10(15)19-5-6-4-7(11)2-3-8(6)16(17)18/h2-4H,5H2,1H3,(H2,12,13)
InChIKeyXFKWSSBNJCLVGU-UHFFFAOYSA-N
XLogP1.74
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.74
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

[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17409066
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 47293778) is 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is XFKWSSBNJCLVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2S/c1-15-9(12)13-14-10(15)19-5-6-4-7(11)2-3-8(6)16(17)18/h2-4H,5H2,1H3,(H2,12,13).
What are the key properties of 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 283.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47293778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).