tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

C68H78BClF8N20O10 — CID 159926024

About tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (PubChem CID 159926024) has the molecular formula C68H78BClF8N20O10 and a molecular weight of 1533.75 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
• PubChem CID: 159926024
• Molecular Formula: C68H78BClF8N20O10
• Molecular Weight: 1533.75 g/mol
• Exact Mass: 1532.59
• IUPAC Name: tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2nncc(Cl)n2)CC1.CCOC(=O)CN1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.O=C(O)CN1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.OB(O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H21F2N5O2.C17H19F2N5O2.C15H15F2N5O2.C12H18ClN5O2.C6H5BF2O2/c1-18(2,3)27-17(26)25-8-6-24(7-9-25)16-22-15(11-21-23-16)13-10-12(19)4-5-14(13)20;1-2-26-16(25)11-23-5-7-24(8-6-23)17-21-15(10-20-22-17)13-9-12(18)3-4-14(13)19;16-10-1-2-12(17)11(7-10)13-8-18-20-15(19-13)22-5-3-21(4-6-22)9-14(23)24;1-12(2,3)20-11(19)18-6-4-17(5-7-18)10-15-9(13)8-14-16-10;8-4-1-2-6(9)5(3-4)7(10)11/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,2,5-8,11H2,1H3;1-2,7-8H,3-6,9H2,(H,23,24);8H,4-7H2,1-3H3;1-3,10-11H
• InChIKey: NZAGILMXKMWIOQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 337.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.75
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?

The IUPAC name of tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (CID 159926024) is tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?

The canonical SMILES for tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)N1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2nncc(Cl)n2)CC1.CCOC(=O)CN1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.O=C(O)CN1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1.OB(O)c1cc(F)ccc1F.

What is the InChIKey of tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?

The InChIKey is NZAGILMXKMWIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2.C17H19F2N5O2.C15H15F2N5O2.C12H18ClN5O2.C6H5BF2O2/c1-18(2,3)27-17(26)25-8-6-24(7-9-25)16-22-15(11-21-23-16)13-10-12(19)4-5-14(13)20;1-2-26-16(25)11-23-5-7-24(8-6-23)17-21-15(10-20-22-17)13-9-12(18)3-4-14(13)19;16-10-1-2-12(17)11(7-10)13-8-18-20-15(19-13)22-5-3-21(4-6-22)9-14(23)24;1-12(2,3)20-11(19)18-6-4-17(5-7-18)10-15-9(13)8-14-16-10;8-4-1-2-6(9)5(3-4)7(10)11/h4-5,10-11H,6-9H2,1-3H3;3-4,9-10H,2,5-8,11H2,1H3;1-2,7-8H,3-6,9H2,(H,23,24);8H,4-7H2,1-3H3;1-3,10-11H.

What are the key properties of tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?

tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate has a molecular weight of 1533.75 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-chloro-1,2,4-triazin-3-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate;(2,5-difluorophenyl)boronic acid;2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetic acid;ethyl 2-[4-[5-(2,5-difluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 159926024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).