1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H27ClF2N8O — CID 86296331

IUPAC1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2cn(Cc3ccccc3Cl)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H27ClF2N8O/c26-23-4-2-1-3-19(23)12-35-14-21(31-32-35)13-33-7-9-34(10-8-33)15-25(37,16-36-18-29-17-30-36)22-6-5-20(27)11-24(22)28/h1-6,11,14,17-18,37H,7-10,12-13,15-16H2
InChIKeyGAXKITKWGNTLKL-UHFFFAOYSA-N
MW529.00 g/mol
LogP2.56
Rot. Bonds9

About 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 86296331) has the molecular formula C25H27ClF2N8O and a molecular weight of 529.00 g/mol. Its IUPAC name is 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID86296331
Molecular FormulaC25H27ClF2N8O
Molecular Weight529.00 g/mol
Exact Mass528.20
IUPAC Name1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(Cc2cn(Cc3ccccc3Cl)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H27ClF2N8O/c26-23-4-2-1-3-19(23)12-35-14-21(31-32-35)13-33-7-9-34(10-8-33)15-25(37,16-36-18-29-17-30-36)22-6-5-20(27)11-24(22)28/h1-6,11,14,17-18,37H,7-10,12-13,15-16H2
InChIKeyGAXKITKWGNTLKL-UHFFFAOYSA-N
XLogP2.56
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
3-[[4-[[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]benzonitrile
CID 86296720
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71589503
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46844035
2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-fluorophenyl]benzamide
CID 23584027
2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 86296331) is 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(Cc2cn(Cc3ccccc3Cl)nn2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is GAXKITKWGNTLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N8O/c26-23-4-2-1-3-19(23)12-35-14-21(31-32-35)13-33-7-9-34(10-8-33)15-25(37,16-36-18-29-17-30-36)22-6-5-20(27)11-24(22)28/h1-6,11,14,17-18,37H,7-10,12-13,15-16H2.
What are the key properties of 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 529.00 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 86296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).