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

C9H6F3N5O2S — CID 56772736

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3N5O2S/c10-9(11,12)5-1-2-7(6(3-5)17(18)19)20-8-15-14-4-16(8)13/h1-4H,13H2
InChIKeyYMTIKCCXUGIGAD-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.07
Rot. Bonds3

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

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 56772736) has the molecular formula C9H6F3N5O2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID56772736
Molecular FormulaC9H6F3N5O2S
Molecular Weight305.24 g/mol
Exact Mass305.02
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3N5O2S/c10-9(11,12)5-1-2-7(6(3-5)17(18)19)20-8-15-14-4-16(8)13/h1-4H,13H2
InChIKeyYMTIKCCXUGIGAD-UHFFFAOYSA-N
XLogP2.07
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.07
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-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (CID 56772736) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is Nn1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is YMTIKCCXUGIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O2S/c10-9(11,12)5-1-2-7(6(3-5)17(18)19)20-8-15-14-4-16(8)13/h1-4H,13H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 305.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).