5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine

C51H67ClF4N14O10S2 — CID 158148544

IUPAC5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine
SMILESC.C.C.COc1nccnn1.COc1nncc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)n1.O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)CCl)CC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C24H27F2N7O5S.C20H23ClF2N4O4S.C4H5N3O.3CH4/c1-37-24-29-18(13-27-30-24)15-39(35,36)32-8-6-31(7-9-32)21-14-28-33(19-11-16(25)10-17(26)12-19)23(34)22(21)38-20-4-2-3-5-20;21-13-32(29,30)26-7-5-25(6-8-26)18-12-24-27(16-10-14(22)9-15(23)11-16)20(28)19(18)31-17-3-1-2-4-17;1-8-4-5-2-3-6-7-4;;;/h10-14,20H,2-9,15H2,1H3;9-12,17H,1-8,13H2;2-3H,1H3;3*1H4
InChIKeyFUUUFPXTRHOJPS-UHFFFAOYSA-N
MW1211.76 g/mol
LogP5.95
Rot. Bonds15

About 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine

5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine (PubChem CID 158148544) has the molecular formula C51H67ClF4N14O10S2 and a molecular weight of 1211.76 g/mol. Its IUPAC name is 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine.

Molecular Properties

Compound Name5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine
PubChem CID158148544
Molecular FormulaC51H67ClF4N14O10S2
Molecular Weight1211.76 g/mol
Exact Mass1210.42
IUPAC Name5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine
SMILESC.C.C.COc1nccnn1.COc1nncc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)n1.O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)CCl)CC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C24H27F2N7O5S.C20H23ClF2N4O4S.C4H5N3O.3CH4/c1-37-24-29-18(13-27-30-24)15-39(35,36)32-8-6-31(7-9-32)21-14-28-33(19-11-16(25)10-17(26)12-19)23(34)22(21)38-20-4-2-3-5-20;21-13-32(29,30)26-7-5-25(6-8-26)18-12-24-27(16-10-14(22)9-15(23)11-16)20(28)19(18)31-17-3-1-2-4-17;1-8-4-5-2-3-6-7-4;;;/h10-14,20H,2-9,15H2,1H3;9-12,17H,1-8,13H2;2-3H,1H3;3*1H4
InChIKeyFUUUFPXTRHOJPS-UHFFFAOYSA-N
XLogP5.95
TPSA265.28 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.76
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine?
The IUPAC name of 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine (CID 158148544) is 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine.
What is the SMILES notation for 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine?
The canonical SMILES for 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine is C.C.C.COc1nccnn1.COc1nncc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)n1.O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)CCl)CC2)cnn1-c1cc(F)cc(F)c1.
What is the InChIKey of 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine?
The InChIKey is FUUUFPXTRHOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O5S.C20H23ClF2N4O4S.C4H5N3O.3CH4/c1-37-24-29-18(13-27-30-24)15-39(35,36)32-8-6-31(7-9-32)21-14-28-33(19-11-16(25)10-17(26)12-19)23(34)22(21)38-20-4-2-3-5-20;21-13-32(29,30)26-7-5-25(6-8-26)18-12-24-27(16-10-14(22)9-15(23)11-16)20(28)19(18)31-17-3-1-2-4-17;1-8-4-5-2-3-6-7-4;;;/h10-14,20H,2-9,15H2,1H3;9-12,17H,1-8,13H2;2-3H,1H3;3*1H4.
What are the key properties of 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine?
5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine has a molecular weight of 1211.76 g/mol, XLogP of 5.95, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethylsulfonyl)piperazin-1-yl]-4-cyclopentyloxy-2-(3,5-difluorophenyl)pyridazin-3-one;4-cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-methoxy-1,2,4-triazin-5-yl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one;methane;3-methoxy-1,2,4-triazine is sourced from PubChem (CID 158148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).