2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

C10H13F3N4O3S — CID 70508752

IUPAC2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1ccon1)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)7-15-9(5-17(18)19)14-2-4-21-6-8-1-3-20-16-8/h1,3,5,14-15H,2,4,6-7H2
InChIKeyOCHMIICNFCASCR-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.72
Rot. Bonds9

About 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (PubChem CID 70508752) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
PubChem CID70508752
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESO=[N+]([O-])C=C(NCCSCc1ccon1)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c11-10(12,13)7-15-9(5-17(18)19)14-2-4-21-6-8-1-3-20-16-8/h1,3,5,14-15H,2,4,6-7H2
InChIKeyOCHMIICNFCASCR-UHFFFAOYSA-N
XLogP1.72
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The IUPAC name of 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (CID 70508752) is 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.
What is the SMILES notation for 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The canonical SMILES for 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is O=[N+]([O-])C=C(NCCSCc1ccon1)NCC(F)(F)F.
What is the InChIKey of 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The InChIKey is OCHMIICNFCASCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c11-10(12,13)7-15-9(5-17(18)19)14-2-4-21-6-8-1-3-20-16-8/h1,3,5,14-15H,2,4,6-7H2.
What are the key properties of 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine has a molecular weight of 326.30 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is sourced from PubChem (CID 70508752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).