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

C10H8F3N5O2S — CID 133369478

IUPAC3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1ccc([N+](=O)[O-])c(Sc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C10H8F3N5O2S/c1-5-2-3-6(18(19)20)7(4-5)21-9-16-15-8(17(9)14)10(11,12)13/h2-4H,14H2,1H3
InChIKeyMEAMKIKWAPZLLN-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.38
Rot. Bonds3

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

3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133369478) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133369478
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1ccc([N+](=O)[O-])c(Sc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C10H8F3N5O2S/c1-5-2-3-6(18(19)20)7(4-5)21-9-16-15-8(17(9)14)10(11,12)13/h2-4H,14H2,1H3
InChIKeyMEAMKIKWAPZLLN-UHFFFAOYSA-N
XLogP2.38
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.38
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
3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369480
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
3-[(3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761343
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970
(3R)-3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2367488
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420650

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133369478) is 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cc1ccc([N+](=O)[O-])c(Sc2nnc(C(F)(F)F)n2N)c1.
What is the InChIKey of 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is MEAMKIKWAPZLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c1-5-2-3-6(18(19)20)7(4-5)21-9-16-15-8(17(9)14)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 319.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).