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

C10H8F3N5O2S — CID 78761343

IUPAC3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-15-16-9(17(8)14)21-5-6-2-1-3-7(4-6)18(19)20/h1-4H,5,14H2
InChIKeyPBGQWAHWHYUUCC-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.21
Rot. Bonds4

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

3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 78761343) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID78761343
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F
InChIInChI=1S/C10H8F3N5O2S/c11-10(12,13)8-15-16-9(17(8)14)21-5-6-2-1-3-7(4-6)18(19)20/h1-4H,5,14H2
InChIKeyPBGQWAHWHYUUCC-UHFFFAOYSA-N
XLogP2.21
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.21
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-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 55860927
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178858
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 31048395
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160483

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 78761343) is 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is PBGQWAHWHYUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c11-10(12,13)8-15-16-9(17(8)14)21-5-6-2-1-3-7(4-6)18(19)20/h1-4H,5,14H2.
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 319.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 78761343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).