3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H28ClF2N9O — CID 11226539

IUPAC3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(n1nnnc1CCN1CCN(c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-7-4-20(27)14-23(22)28)37-24(31-32-33-37)8-9-34-10-12-35(13-11-34)21-5-2-19(26)3-6-21/h2-7,14,16-18,38H,8-13,15H2,1H3
InChIKeyDUZSUIPXPNVZKQ-UHFFFAOYSA-N
MW544.01 g/mol
LogP2.71
Rot. Bonds9

About 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11226539) has the molecular formula C25H28ClF2N9O and a molecular weight of 544.01 g/mol. Its IUPAC name is 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11226539
Molecular FormulaC25H28ClF2N9O
Molecular Weight544.01 g/mol
Exact Mass543.21
IUPAC Name3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(n1nnnc1CCN1CCN(c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-7-4-20(27)14-23(22)28)37-24(31-32-33-37)8-9-34-10-12-35(13-11-34)21-5-2-19(26)3-6-21/h2-7,14,16-18,38H,8-13,15H2,1H3
InChIKeyDUZSUIPXPNVZKQ-UHFFFAOYSA-N
XLogP2.71
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11226539) is 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(n1nnnc1CCN1CCN(c2ccc(Cl)cc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DUZSUIPXPNVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-7-4-20(27)14-23(22)28)37-24(31-32-33-37)8-9-34-10-12-35(13-11-34)21-5-2-19(26)3-6-21/h2-7,14,16-18,38H,8-13,15H2,1H3.
What are the key properties of 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 544.01 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11226539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).