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

C23H25F2N7O — CID 90667682

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccccc1Cn1cc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1
InChIInChI=1S/C23H25F2N7O/c1-17-5-3-4-6-18(17)10-31-12-20(28-29-31)11-30(2)13-23(33,14-32-16-26-15-27-32)21-8-7-19(24)9-22(21)25/h3-9,12,15-16,33H,10-11,13-14H2,1-2H3
InChIKeyVYWNOXMAMOPJBH-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.52
Rot. Bonds9

About 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

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 (PubChem CID 90667682) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID90667682
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccccc1Cn1cc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1
InChIInChI=1S/C23H25F2N7O/c1-17-5-3-4-6-18(17)10-31-12-20(28-29-31)11-30(2)13-23(33,14-32-16-26-15-27-32)21-8-7-19(24)9-22(21)25/h3-9,12,15-16,33H,10-11,13-14H2,1-2H3
InChIKeyVYWNOXMAMOPJBH-UHFFFAOYSA-N
XLogP2.52
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667670
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
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
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-[(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
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
1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 86296331
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1Cn1cc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1.
What is the InChIKey of 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?
The InChIKey is VYWNOXMAMOPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-17-5-3-4-6-18(17)10-31-12-20(28-29-31)11-30(2)13-23(33,14-32-16-26-15-27-32)21-8-7-19(24)9-22(21)25/h3-9,12,15-16,33H,10-11,13-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 453.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90667682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).