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

C9H7F3N6O2S — CID 133369480

IUPAC3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1ccnc(Sc2nnc(C(F)(F)F)n2N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N6O2S/c1-4-2-3-14-6(5(4)18(19)20)21-8-16-15-7(17(8)13)9(10,11)12/h2-3H,13H2,1H3
InChIKeyGJXFZWNDWYNWDX-UHFFFAOYSA-N
MW320.26 g/mol
LogP1.77
Rot. Bonds3

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

3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133369480) has the molecular formula C9H7F3N6O2S and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133369480
Molecular FormulaC9H7F3N6O2S
Molecular Weight320.26 g/mol
Exact Mass320.03
IUPAC Name3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1ccnc(Sc2nnc(C(F)(F)F)n2N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N6O2S/c1-4-2-3-14-6(5(4)18(19)20)21-8-16-15-7(17(8)13)9(10,11)12/h2-3H,13H2,1H3
InChIKeyGJXFZWNDWYNWDX-UHFFFAOYSA-N
XLogP1.77
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133369480) is 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cc1ccnc(Sc2nnc(C(F)(F)F)n2N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is GJXFZWNDWYNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6O2S/c1-4-2-3-14-6(5(4)18(19)20)21-8-16-15-7(17(8)13)9(10,11)12/h2-3H,13H2,1H3.
What are the key properties of 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 320.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).