(5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone

C82H67BrCl5F2N25O8S7 — CID 172956259

About (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone

(5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone (PubChem CID 172956259) has the molecular formula C82H67BrCl5F2N25O8S7 and a molecular weight of 2050.24 g/mol. Its IUPAC name is (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone
• PubChem CID: 172956259
• Molecular Formula: C82H67BrCl5F2N25O8S7
• Molecular Weight: 2050.24 g/mol
• Exact Mass: 2045.12
• IUPAC Name: (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone
• SMILES: CN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C)n[nH]1)C(=O)OC(C)(C)C.CNCc1nc(-c2ccc3[nH]nc(-c4cccc(F)c4)c3n2)n[nH]1.OCc1cc(Br)sc1Cl.OCc1ccsc1Cl.[C-]#[N+]c1cc(/C=N/NC(C)=O)c(Cl)s1.[C-]#[N+]c1cc(C=O)c(Cl)s1.[C-]#[N+]c1cc(CO)c(Cl)s1.[C-]#[N+]c1cc2cn[nH]c2s1.[C-]#[N+]c1cc2cnn(C(C)=O)c2s1
• InChI: InChI=1S/C22H24FN7O2.C16H14FN7.C8H6ClN3OS.C8H5N3OS.C6H4ClNOS.C6H2ClNOS.C6H3N3S.C5H4BrClOS.C5H5ClOS/c1-22(2,3)32-21(31)29(4)12-17-25-20(27-26-17)15-9-10-16-19(24-15)18(28-30(16)5)13-7-6-8-14(23)11-13;1-18-8-13-20-16(24-22-13)12-6-5-11-15(19-12)14(23-21-11)9-3-2-4-10(17)7-9;1-5(13)12-11-4-6-3-7(10-2)14-8(6)9;1-5(12)11-8-6(4-10-11)3-7(9-2)13-8;2*1-8-5-2-4(3-9)6(7)10-5;1-7-5-2-4-3-8-9-6(4)10-5;6-4-1-3(2-8)5(7)9-4;6-5-4(3-7)1-2-8-5/h6-11H,12H2,1-5H3,(H,25,26,27);2-7,18H,8H2,1H3,(H,21,23)(H,20,22,24);3-4H,1H3,(H,12,13);3-4H,1H3;2,9H,3H2;2-3H;2-3H,(H,8,9);1,8H,2H2;1-2,7H,3H2/b;;11-4+
• InChIKey: GFUMZVVNYHJCKM-INELUTLDSA-N
• XLogP: 22.86
• TPSA: 401.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.24
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone?

The IUPAC name of (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone (CID 172956259) is (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone.

What is the SMILES notation for (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone?

The canonical SMILES for (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone is CN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C)n[nH]1)C(=O)OC(C)(C)C.CNCc1nc(-c2ccc3[nH]nc(-c4cccc(F)c4)c3n2)n[nH]1.OCc1cc(Br)sc1Cl.OCc1ccsc1Cl.[C-]#[N+]c1cc(/C=N/NC(C)=O)c(Cl)s1.[C-]#[N+]c1cc(C=O)c(Cl)s1.[C-]#[N+]c1cc(CO)c(Cl)s1.[C-]#[N+]c1cc2cn[nH]c2s1.[C-]#[N+]c1cc2cnn(C(C)=O)c2s1.

What is the InChIKey of (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone?

The InChIKey is GFUMZVVNYHJCKM-INELUTLDSA-N. The full InChI is InChI=1S/C22H24FN7O2.C16H14FN7.C8H6ClN3OS.C8H5N3OS.C6H4ClNOS.C6H2ClNOS.C6H3N3S.C5H4BrClOS.C5H5ClOS/c1-22(2,3)32-21(31)29(4)12-17-25-20(27-26-17)15-9-10-16-19(24-15)18(28-30(16)5)13-7-6-8-14(23)11-13;1-18-8-13-20-16(24-22-13)12-6-5-11-15(19-12)14(23-21-11)9-3-2-4-10(17)7-9;1-5(13)12-11-4-6-3-7(10-2)14-8(6)9;1-5(12)11-8-6(4-10-11)3-7(9-2)13-8;2*1-8-5-2-4(3-9)6(7)10-5;1-7-5-2-4-3-8-9-6(4)10-5;6-4-1-3(2-8)5(7)9-4;6-5-4(3-7)1-2-8-5/h6-11H,12H2,1-5H3,(H,25,26,27);2-7,18H,8H2,1H3,(H,21,23)(H,20,22,24);3-4H,1H3,(H,12,13);3-4H,1H3;2,9H,3H2;2-3H;2-3H,(H,8,9);1,8H,2H2;1-2,7H,3H2/b;;11-4+;;;;;;.

What are the key properties of (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone?

(5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone has a molecular weight of 2050.24 g/mol, XLogP of 22.86, 14 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone is sourced from PubChem (CID 172956259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).