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

C21H24F2N4O2 — CID 42623209

IUPAC2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N4O2/c1-26(10-5-11-29-18-6-3-2-4-7-18)13-21(28,14-27-16-24-15-25-27)19-9-8-17(22)12-20(19)23/h2-4,6-9,12,15-16,28H,5,10-11,13-14H2,1H3
InChIKeyUTGCTGKRHMFEBQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.85
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623209) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623209
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(CCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N4O2/c1-26(10-5-11-29-18-6-3-2-4-7-18)13-21(28,14-27-16-24-15-25-27)19-9-8-17(22)12-20(19)23/h2-4,6-9,12,15-16,28H,5,10-11,13-14H2,1H3
InChIKeyUTGCTGKRHMFEBQ-UHFFFAOYSA-N
XLogP2.85
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623209) is 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(CCCOc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is UTGCTGKRHMFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-26(10-5-11-29-18-6-3-2-4-7-18)13-21(28,14-27-16-24-15-25-27)19-9-8-17(22)12-20(19)23/h2-4,6-9,12,15-16,28H,5,10-11,13-14H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 402.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl(3-phenoxypropyl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).