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

C22H26F2N4O2 — CID 42623210

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H26F2N4O2/c1-17-4-7-19(8-5-17)30-11-3-10-27(2)13-22(29,14-28-16-25-15-26-28)20-9-6-18(23)12-21(20)24/h4-9,12,15-16,29H,3,10-11,13-14H2,1-2H3
InChIKeyAVXOAZNQZRPAHR-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.15
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623210) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623210
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H26F2N4O2/c1-17-4-7-19(8-5-17)30-11-3-10-27(2)13-22(29,14-28-16-25-15-26-28)20-9-6-18(23)12-21(20)24/h4-9,12,15-16,29H,3,10-11,13-14H2,1-2H3
InChIKeyAVXOAZNQZRPAHR-UHFFFAOYSA-N
XLogP3.15
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.15
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-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623210) is 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1ccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is AVXOAZNQZRPAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-17-4-7-19(8-5-17)30-11-3-10-27(2)13-22(29,14-28-16-25-15-26-28)20-9-6-18(23)12-21(20)24/h4-9,12,15-16,29H,3,10-11,13-14H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[3-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 416.47 g/mol, XLogP of 3.15, 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-(4-methylphenoxy)propyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).