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

C11H12FN5O2S — CID 63315622

IUPAC[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2S/c1-16-10(5-13)14-15-11(16)20-6-7-4-8(12)2-3-9(7)17(18)19/h2-4H,5-6,13H2,1H3
InChIKeyKSGRKTOOLRNRQY-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.61
Rot. Bonds5

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

[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315622) has the molecular formula C11H12FN5O2S and a molecular weight of 297.31 g/mol. Its IUPAC name is [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315622
Molecular FormulaC11H12FN5O2S
Molecular Weight297.31 g/mol
Exact Mass297.07
IUPAC Name[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2S/c1-16-10(5-13)14-15-11(16)20-6-7-4-8(12)2-3-9(7)17(18)19/h2-4H,5-6,13H2,1H3
InChIKeyKSGRKTOOLRNRQY-UHFFFAOYSA-N
XLogP1.61
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.61
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'}

Analyze [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47293778
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 105371925
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
CID 8990489
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905308

Frequently Asked Questions

What is the IUPAC name of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315622) is [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KSGRKTOOLRNRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2S/c1-16-10(5-13)14-15-11(16)20-6-7-4-8(12)2-3-9(7)17(18)19/h2-4H,5-6,13H2,1H3.
What are the key properties of [5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 297.31 g/mol, XLogP of 1.61, 5 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-yl]methanamine is sourced from PubChem (CID 63315622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).