3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C9H11F2N7O2S — CID 7018646

IUPAC3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N7O2S/c1-4-6(18(19)20)5(2)16(15-4)3-21-9-14-13-8(7(10)11)17(9)12/h7H,3,12H2,1-2H3
InChIKeyUDSNNHAUPITKHR-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.40
Rot. Bonds5

About 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7018646) has the molecular formula C9H11F2N7O2S and a molecular weight of 319.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7018646
Molecular FormulaC9H11F2N7O2S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N7O2S/c1-4-6(18(19)20)5(2)16(15-4)3-21-9-14-13-8(7(10)11)17(9)12/h7H,3,12H2,1-2H3
InChIKeyUDSNNHAUPITKHR-UHFFFAOYSA-N
XLogP1.40
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 51388863
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 51388891
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 4773949
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 51388617
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 71834236
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
CID 19586618
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7018646) is 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is UDSNNHAUPITKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N7O2S/c1-4-6(18(19)20)5(2)16(15-4)3-21-9-14-13-8(7(10)11)17(9)12/h7H,3,12H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 319.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7018646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).