2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole

C22H22N4O — CID 123600646

IUPAC2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole
SMILESCC1=CC=C(c2nc(-c3ncn[nH]3)c(Cc3ccc(C)cc3)o2)C=CC1C
InChIInChI=1S/C22H22N4O/c1-14-4-8-17(9-5-14)12-19-20(21-23-13-24-26-21)25-22(27-19)18-10-6-15(2)16(3)7-11-18/h4-11,13,15H,12H2,1-3H3,(H,23,24,26)
InChIKeyUSXQHZDHLGSNMN-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.89
Rot. Bonds4

About 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole

2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole (PubChem CID 123600646) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole
PubChem CID123600646
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole
SMILESCC1=CC=C(c2nc(-c3ncn[nH]3)c(Cc3ccc(C)cc3)o2)C=CC1C
InChIInChI=1S/C22H22N4O/c1-14-4-8-17(9-5-14)12-19-20(21-23-13-24-26-21)25-22(27-19)18-10-6-15(2)16(3)7-11-18/h4-11,13,15H,12H2,1-3H3,(H,23,24,26)
InChIKeyUSXQHZDHLGSNMN-UHFFFAOYSA-N
XLogP4.89
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole?
The IUPAC name of 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole (CID 123600646) is 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole.
What is the SMILES notation for 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole?
The canonical SMILES for 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole is CC1=CC=C(c2nc(-c3ncn[nH]3)c(Cc3ccc(C)cc3)o2)C=CC1C.
What is the InChIKey of 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole?
The InChIKey is USXQHZDHLGSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-4-8-17(9-5-14)12-19-20(21-23-13-24-26-21)25-22(27-19)18-10-6-15(2)16(3)7-11-18/h4-11,13,15H,12H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole?
2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole has a molecular weight of 358.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-5-[(4-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)-1,3-oxazole is sourced from PubChem (CID 123600646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).