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

C12H14FN5O2S — CID 107349621

IUPAC[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14FN5O2S/c1-2-17-10(6-14)15-16-12(17)21-7-8-4-3-5-9(11(8)13)18(19)20/h3-5H,2,6-7,14H2,1H3
InChIKeyNOWMXVRMYLVMJY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.10
Rot. Bonds6

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

[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 107349621) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID107349621
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Name[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14FN5O2S/c1-2-17-10(6-14)15-16-12(17)21-7-8-4-3-5-9(11(8)13)18(19)20/h3-5H,2,6-7,14H2,1H3
InChIKeyNOWMXVRMYLVMJY-UHFFFAOYSA-N
XLogP2.10
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.10
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

[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63745128
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 107349621) is [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NOWMXVRMYLVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c1-2-17-10(6-14)15-16-12(17)21-7-8-4-3-5-9(11(8)13)18(19)20/h3-5H,2,6-7,14H2,1H3.
What are the key properties of [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 311.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 107349621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).