2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole

C27H25N5O — CID 122540220

IUPAC2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(C)c(N2CCCc3nc4ccc(-c5ccc(-c6nnc(C)o6)cc5)cn4c32)c1
InChIInChI=1S/C27H25N5O/c1-17-6-7-18(2)24(15-17)31-14-4-5-23-27(31)32-16-22(12-13-25(32)28-23)20-8-10-21(11-9-20)26-30-29-19(3)33-26/h6-13,15-16H,4-5,14H2,1-3H3
InChIKeyRAZXTCKOFLVXEW-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.06
Rot. Bonds3

About 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole

2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 122540220) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID122540220
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(C)c(N2CCCc3nc4ccc(-c5ccc(-c6nnc(C)o6)cc5)cn4c32)c1
InChIInChI=1S/C27H25N5O/c1-17-6-7-18(2)24(15-17)31-14-4-5-23-27(31)32-16-22(12-13-25(32)28-23)20-8-10-21(11-9-20)26-30-29-19(3)33-26/h6-13,15-16H,4-5,14H2,1-3H3
InChIKeyRAZXTCKOFLVXEW-UHFFFAOYSA-N
XLogP6.06
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole (CID 122540220) is 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1ccc(C)c(N2CCCc3nc4ccc(-c5ccc(-c6nnc(C)o6)cc5)cn4c32)c1.
What is the InChIKey of 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is RAZXTCKOFLVXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-17-6-7-18(2)24(15-17)31-14-4-5-23-27(31)32-16-22(12-13-25(32)28-23)20-8-10-21(11-9-20)26-30-29-19(3)33-26/h6-13,15-16H,4-5,14H2,1-3H3.
What are the key properties of 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 435.53 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,5-dimethylphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 122540220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).