5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C7H6F2N6O2S — CID 171315923

IUPAC5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)s1
InChIInChI=1S/C7H6F2N6O2S/c8-6(9)5-3(15(16)17)1-14(13-5)2-4-11-12-7(10)18-4/h1,6H,2H2,(H2,10,12)
InChIKeyWANLIAJULSJCPG-UHFFFAOYSA-N
MW276.23 g/mol
LogP1.21
Rot. Bonds4

About 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 171315923) has the molecular formula C7H6F2N6O2S and a molecular weight of 276.23 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID171315923
Molecular FormulaC7H6F2N6O2S
Molecular Weight276.23 g/mol
Exact Mass276.02
IUPAC Name5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)s1
InChIInChI=1S/C7H6F2N6O2S/c8-6(9)5-3(15(16)17)1-14(13-5)2-4-11-12-7(10)18-4/h1,6H,2H2,(H2,10,12)
InChIKeyWANLIAJULSJCPG-UHFFFAOYSA-N
XLogP1.21
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.21
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 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 171315923) is 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)s1.
What is the InChIKey of 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WANLIAJULSJCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N6O2S/c8-6(9)5-3(15(16)17)1-14(13-5)2-4-11-12-7(10)18-4/h1,6H,2H2,(H2,10,12).
What are the key properties of 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 276.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-4-nitropyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 171315923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).