N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide

C12H11F3N6O2S — CID 2800651

IUPACN,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide
SMILESCN(C)C=Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19)
InChIKeyJFDYZSOIOOLMNI-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.10
Rot. Bonds5

About N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide

N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide (PubChem CID 2800651) has the molecular formula C12H11F3N6O2S and a molecular weight of 360.32 g/mol. Its IUPAC name is N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide
PubChem CID2800651
Molecular FormulaC12H11F3N6O2S
Molecular Weight360.32 g/mol
Exact Mass360.06
IUPAC NameN,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide
SMILESCN(C)C=Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19)
InChIKeyJFDYZSOIOOLMNI-UHFFFAOYSA-N
XLogP3.10
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide (CID 2800651) is N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide is CN(C)C=Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide?
The InChIKey is JFDYZSOIOOLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O2S/c1-20(2)6-16-10-17-11(19-18-10)24-9-4-3-7(12(13,14)15)5-8(9)21(22)23/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide?
N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide has a molecular weight of 360.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]methanimidamide is sourced from PubChem (CID 2800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).