3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

C10H8F3N5O2S — CID 2781100

IUPAC3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C10H8F3N5O2S/c1-5-15-16-9(17(5)14)21-8-3-2-6(10(11,12)13)4-7(8)18(19)20/h2-4H,14H2,1H3
InChIKeyINYRDTIIWZKRFW-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.38
Rot. Bonds3

About 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 2781100) has the molecular formula C10H8F3N5O2S and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID2781100
Molecular FormulaC10H8F3N5O2S
Molecular Weight319.27 g/mol
Exact Mass319.04
IUPAC Name3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C10H8F3N5O2S/c1-5-15-16-9(17(5)14)21-8-3-2-6(10(11,12)13)4-7(8)18(19)20/h2-4H,14H2,1H3
InChIKeyINYRDTIIWZKRFW-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (CID 2781100) is 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is Cc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is INYRDTIIWZKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2S/c1-5-15-16-9(17(5)14)21-8-3-2-6(10(11,12)13)4-7(8)18(19)20/h2-4H,14H2,1H3.
What are the key properties of 3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
3-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-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-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2781100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).