2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

C19H19F2IN4O — CID 90735660

IUPAC2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCN(Cc1ccc(I)cc1)CC(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2IN4O/c1-26(10-13-2-5-15(22)6-3-13)11-19(27,9-18-23-12-24-25-18)16-7-4-14(20)8-17(16)21/h2-8,12,27H,9-11H2,1H3,(H,23,24,25)
InChIKeySNJVCFOZKSXVRM-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.25
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (PubChem CID 90735660) has the molecular formula C19H19F2IN4O and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
PubChem CID90735660
Molecular FormulaC19H19F2IN4O
Molecular Weight484.29 g/mol
Exact Mass484.06
IUPAC Name2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCN(Cc1ccc(I)cc1)CC(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2IN4O/c1-26(10-13-2-5-15(22)6-3-13)11-19(27,9-18-23-12-24-25-18)16-7-4-14(20)8-17(16)21/h2-8,12,27H,9-11H2,1H3,(H,23,24,25)
InChIKeySNJVCFOZKSXVRM-UHFFFAOYSA-N
XLogP3.25
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (CID 90735660) is 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is CN(Cc1ccc(I)cc1)CC(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The InChIKey is SNJVCFOZKSXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN4O/c1-26(10-13-2-5-15(22)6-3-13)11-19(27,9-18-23-12-24-25-18)16-7-4-14(20)8-17(16)21/h2-8,12,27H,9-11H2,1H3,(H,23,24,25).
What are the key properties of 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol has a molecular weight of 484.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is sourced from PubChem (CID 90735660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).