5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole

C27H31FN6O2 — CID 135231540

IUPAC5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(C)(C)F)cc3)on2)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C27H31FN6O2/c1-19-29-26(24-17-25(36-31-24)21-8-10-23(11-9-21)35-27(2,3)28)30-34(19)18-20-6-5-7-22(16-20)33-14-12-32(4)13-15-33/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyOQEVLWMBUNKOGX-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.79
Rot. Bonds7

About 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole

5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 135231540) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
PubChem CID135231540
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(C)(C)F)cc3)on2)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C27H31FN6O2/c1-19-29-26(24-17-25(36-31-24)21-8-10-23(11-9-21)35-27(2,3)28)30-34(19)18-20-6-5-7-22(16-20)33-14-12-32(4)13-15-33/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyOQEVLWMBUNKOGX-UHFFFAOYSA-N
XLogP4.79
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The IUPAC name of 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 135231540) is 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The canonical SMILES for 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(C)(C)F)cc3)on2)nn1Cc1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The InChIKey is OQEVLWMBUNKOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-19-29-26(24-17-25(36-31-24)21-8-10-23(11-9-21)35-27(2,3)28)30-34(19)18-20-6-5-7-22(16-20)33-14-12-32(4)13-15-33/h5-11,16-17H,12-15,18H2,1-4H3.
What are the key properties of 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 490.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoropropan-2-yloxy)phenyl]-3-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 135231540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).