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

C22H22F2N8O3 — CID 90667670

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H22F2N8O3/c1-29(10-18-11-30(28-27-18)9-16-3-2-4-19(7-16)32(34)35)12-22(33,13-31-15-25-14-26-31)20-6-5-17(23)8-21(20)24/h2-8,11,14-15,33H,9-10,12-13H2,1H3
InChIKeyBMCMNGPYELVJHQ-UHFFFAOYSA-N
MW484.47 g/mol
LogP2.12
Rot. Bonds10

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

2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 90667670) has the molecular formula C22H22F2N8O3 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID90667670
Molecular FormulaC22H22F2N8O3
Molecular Weight484.47 g/mol
Exact Mass484.18
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H22F2N8O3/c1-29(10-18-11-30(28-27-18)9-16-3-2-4-19(7-16)32(34)35)12-22(33,13-31-15-25-14-26-31)20-6-5-17(23)8-21(20)24/h2-8,11,14-15,33H,9-10,12-13H2,1H3
InChIKeyBMCMNGPYELVJHQ-UHFFFAOYSA-N
XLogP2.12
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945451
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174805
1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl-propylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174864
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46174913
1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46946459
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
CID 71767174

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 90667670) is 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is BMCMNGPYELVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O3/c1-29(10-18-11-30(28-27-18)9-16-3-2-4-19(7-16)32(34)35)12-22(33,13-31-15-25-14-26-31)20-6-5-17(23)8-21(20)24/h2-8,11,14-15,33H,9-10,12-13H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 484.47 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 90667670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).