4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol

C46H51ClN14O4S2 — CID 161295996

About 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol (PubChem CID 161295996) has the molecular formula C46H51ClN14O4S2 and a molecular weight of 963.59 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol
• PubChem CID: 161295996
• Molecular Formula: C46H51ClN14O4S2
• Molecular Weight: 963.59 g/mol
• Exact Mass: 962.33
• IUPAC Name: 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol
• SMILES: CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.Oc1ccc(-n2cnnn2)cc1
• InChI: InChI=1S/C23H25N7O2S.C16H20ClN3OS.C7H6N4O/c1-2-16-11-24-23(25-12-16)32-21-7-3-17(4-8-21)22-27-18(14-33-22)13-31-20-9-5-19(6-10-20)30-15-26-28-29-30;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;12-7-3-1-6(2-4-7)11-5-8-9-10-11/h5-6,9-12,14-15,17,21H,2-4,7-8,13H2,1H3;8-10,12,14H,2-7H2,1H3;1-5,12H
• InChIKey: VGZBNKGGYFGFJO-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 212.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.59
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol?

The IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol (CID 161295996) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol.

What is the SMILES notation for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol?

The canonical SMILES for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.Oc1ccc(-n2cnnn2)cc1.

What is the InChIKey of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol?

The InChIKey is VGZBNKGGYFGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.C16H20ClN3OS.C7H6N4O/c1-2-16-11-24-23(25-12-16)32-21-7-3-17(4-8-21)22-27-18(14-33-22)13-31-20-9-5-19(6-10-20)30-15-26-28-29-30;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;12-7-3-1-6(2-4-7)11-5-8-9-10-11/h5-6,9-12,14-15,17,21H,2-4,7-8,13H2,1H3;8-10,12,14H,2-7H2,1H3;1-5,12H.

What are the key properties of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol?

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol has a molecular weight of 963.59 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;4-(tetrazol-1-yl)phenol is sourced from PubChem (CID 161295996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).