1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole

C39H46N26O3S — CID 158085977

About 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole

1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole (PubChem CID 158085977) has the molecular formula C39H46N26O3S and a molecular weight of 959.04 g/mol. Its IUPAC name is 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 158085977
• Molecular Formula: C39H46N26O3S
• Molecular Weight: 959.04 g/mol
• Exact Mass: 958.40
• IUPAC Name: 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
• SMILES: [H]/N=C/C=C\N.c1c[nH]cn1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1nn[nH]n1
• InChI: InChI=1S/C5H5N.3C4H4N2.C3H4N2.C3H6N2.2C3H3NO.C3H3NS.2C2H3N3.C2H2N2O.CH2N4/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-5-3-4-1;4-2-1-3-5;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-5H;3*1-4H;1-3H,(H,4,5);1-4H,5H2;3*1-3H;2*1-2H,(H,3,4,5);1-2H;1H,(H,2,3,4,5)/b;;;;;3-1-,4-2+
• InChIKey: FNNBJKCBXQHLRQ-SCBRJVCTSA-N
• XLogP: 4.40
• TPSA: 410.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole (CID 158085977) is 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole is [H]/N=C/C=C\N.c1c[nH]cn1.c1ccncc1.c1ccnnc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1nn[nH]n1.

What is the InChIKey of 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?

The InChIKey is FNNBJKCBXQHLRQ-SCBRJVCTSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C3H4N2.C3H6N2.2C3H3NO.C3H3NS.2C2H3N3.C2H2N2O.CH2N4/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-5-3-4-1;4-2-1-3-5;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-5H;3*1-4H;1-3H,(H,4,5);1-4H,5H2;3*1-3H;2*1-2H,(H,3,4,5);1-2H;1H,(H,2,3,4,5)/b;;;;;3-1-,4-2+;;;;;;;.

What are the key properties of 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole?

1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole has a molecular weight of 959.04 g/mol, XLogP of 4.40, 1 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 158085977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).