1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole

C40H79N11O6S2 — CID 161063856

IUPAC1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole
SMILESC1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1
InChIInChI=1S/C4H5N.C4H4O2S.2C3H4N2.C3H3NO2.C3H4O2.C2H3N3.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;1-2-4-5-3-1;3-1-2-4-5;8*1-2/h1-5H;1-4H;2*1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-2H,(H,3,4,5);1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;
InChIKeyUDTDABBEPSIALB-OFCINJBBSA-N
MW874.28 g/mol
LogP11.27
Rot. Bonds1

About 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole

1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole (PubChem CID 161063856) has the molecular formula C40H79N11O6S2 and a molecular weight of 874.28 g/mol. Its IUPAC name is 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole.

Molecular Properties

Compound Name1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole
PubChem CID161063856
Molecular FormulaC40H79N11O6S2
Molecular Weight874.28 g/mol
Exact Mass873.57
IUPAC Name1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole
SMILESC1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1
InChIInChI=1S/C4H5N.C4H4O2S.2C3H4N2.C3H3NO2.C3H4O2.C2H3N3.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;1-2-4-5-3-1;3-1-2-4-5;8*1-2/h1-5H;1-4H;2*1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-2H,(H,3,4,5);1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;
InChIKeyUDTDABBEPSIALB-OFCINJBBSA-N
XLogP11.27
TPSA249.53 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.28
LogP ≤ 511.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole 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 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole?
The IUPAC name of 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole (CID 161063856) is 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole.
What is the SMILES notation for 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole?
The canonical SMILES for 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole is C1=COCO1.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)C=CC=C1.O=c1[nH]cco1.[H]/N=C/C=NS.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.
What is the InChIKey of 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole?
The InChIKey is UDTDABBEPSIALB-OFCINJBBSA-N. The full InChI is InChI=1S/C4H5N.C4H4O2S.2C3H4N2.C3H3NO2.C3H4O2.C2H3N3.C2H4N2S.8C2H6/c1-2-4-5-3-1;5-7(6)3-1-2-4-7;1-2-5-3-4-1;1-2-4-5-3-1;5-3-4-1-2-6-3;1-2-5-3-4-1;1-2-4-5-3-1;3-1-2-4-5;8*1-2/h1-5H;1-4H;2*1-3H,(H,4,5);1-2H,(H,4,5);1-2H,3H2;1-2H,(H,3,4,5);1-3,5H;8*1-2H3/b;;;;;;;3-1+,4-2?;;;;;;;;.
What are the key properties of 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole?
1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole has a molecular weight of 874.28 g/mol, XLogP of 11.27, 1 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxole;ethane;1H-imidazole;N-(2-iminoethylidene)thiohydroxylamine;3H-1,3-oxazol-2-one;1H-pyrazole;1H-pyrrole;thiophene 1,1-dioxide;2H-triazole is sourced from PubChem (CID 161063856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).