3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol

C17H22ClFN4O — CID 167913427

IUPAC3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol
SMILESCN(C)C1CC(c2nc(CCCO)nn2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN4O/c1-22(2)13-8-11(9-13)17-20-16(4-3-7-24)21-23(17)12-5-6-15(19)14(18)10-12/h5-6,10-11,13,24H,3-4,7-9H2,1-2H3
InChIKeyPJIVPUHRFWZKMO-UHFFFAOYSA-N
MW352.84 g/mol
LogP2.79
Rot. Bonds6

About 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol

3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 167913427) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID167913427
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol
SMILESCN(C)C1CC(c2nc(CCCO)nn2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN4O/c1-22(2)13-8-11(9-13)17-20-16(4-3-7-24)21-23(17)12-5-6-15(19)14(18)10-12/h5-6,10-11,13,24H,3-4,7-9H2,1-2H3
InChIKeyPJIVPUHRFWZKMO-UHFFFAOYSA-N
XLogP2.79
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol (CID 167913427) is 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol is CN(C)C1CC(c2nc(CCCO)nn2-c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is PJIVPUHRFWZKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-22(2)13-8-11(9-13)17-20-16(4-3-7-24)21-23(17)12-5-6-15(19)14(18)10-12/h5-6,10-11,13,24H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol?
3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 352.84 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 167913427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).